From 9a3f90294cc4bae9d2e29898df3d033a8efb2b6e Mon Sep 17 00:00:00 2001
From: Diaz <adriandiaz@ufl.edu>
Date: Mon, 21 Jan 2019 11:50:10 -0500
Subject: [PATCH 001/122] updated comm tiled to have multi

---
 src/comm_tiled.cpp | 189 ++++++++++++++++++++++++++++++++++++++++++---
 1 file changed, 179 insertions(+), 10 deletions(-)

diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index d7d2e4725d..9805dbd6e0 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -11,6 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author (multi) : Adrian Diaz (University of Florida)
+------------------------------------------------------------------------- */
+
 #include <cstring>
 #include "comm_tiled.h"
 #include "comm_brick.h"
@@ -72,6 +76,9 @@ CommTiled::~CommTiled()
   memory->destroy(overlap);
   deallocate_swap(nswap);
   memory->sfree(rcbinfo);
+   if (mode == Comm::MULTI) {
+    memory->destroy(cutghostmulti);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -80,6 +87,8 @@ CommTiled::~CommTiled()
 
 void CommTiled::init_buffers()
 {
+  sendbox_multi = NULL;
+  cutghostmulti = NULL;
   // bufextra = max size of one exchanged atom
   //          = allowed overflow of sendbuf in exchange()
   // atomvec, fix reset these 2 maxexchange values if needed
@@ -108,12 +117,20 @@ void CommTiled::init()
 {
   Comm::init();
 
+  // memory for multi-style communication
+ int maxswap = 6;
+  if (mode == Comm::MULTI) {
+    memory->create(cutghostmulti,atom->ntypes+1,3,"comm:cutghostmulti");
+  }
+  if (mode == Comm::SINGLE && cutghostmulti) {
+    memory->destroy(cutghostmulti);
+  }
+
   // temporary restrictions
 
   if (triclinic)
     error->all(FLERR,"Cannot yet use comm_style tiled with triclinic box");
-  if (mode == Comm::MULTI)
-    error->all(FLERR,"Cannot yet use comm_style tiled with multi-mode comm");
+
 }
 
 /* ----------------------------------------------------------------------
@@ -124,7 +141,7 @@ void CommTiled::init()
 void CommTiled::setup()
 {
   int i,j,n;
-
+  int ntypes = atom->ntypes;
   // domain properties used in setup method and methods it calls
 
   dimension = domain->dimension;
@@ -157,9 +174,22 @@ void CommTiled::setup()
   // set cutoff for comm forward and comm reverse
   // check that cutoff < any periodic box length
 
-  double cut = MAX(neighbor->cutneighmax,cutghostuser);
+  double cut;
+
+    if (mode == Comm::MULTI) {
+      double *cuttype = neighbor->cuttype;
+      for (i = 1; i <= ntypes; i++) {
+        cut = 0.0;
+        if (cutusermulti) cut = cutusermulti[i];
+        cutghostmulti[i][0] = MAX(cut,cuttype[i]);
+        cutghostmulti[i][1] = MAX(cut,cuttype[i]);
+        cutghostmulti[i][2] = MAX(cut,cuttype[i]);
+      }
+    }
+  cut = MAX(neighbor->cutneighmax,cutghostuser);
   cutghost[0] = cutghost[1] = cutghost[2] = cut;
 
+
   if ((periodicity[0] && cut > prd[0]) ||
       (periodicity[1] && cut > prd[1]) ||
       (dimension == 3 && periodicity[2] && cut > prd[2]))
@@ -261,6 +291,7 @@ void CommTiled::setup()
         grow_swap_send(iswap,nprocmax[iswap],oldmax);
         if (idir == 0) grow_swap_recv(iswap+1,nprocmax[iswap]);
         else grow_swap_recv(iswap-1,nprocmax[iswap]);
+        
       }
 
       // overlap how has list of noverlap procs
@@ -293,8 +324,8 @@ void CommTiled::setup()
       // if sbox touches other proc's sub-box boundaries in lower dims,
       //   extend sbox in those lower dims to include ghost atoms
 
-      double oboxlo[3],oboxhi[3],sbox[6];
-
+      double oboxlo[3],oboxhi[3],sbox[6],sbox_multi[6];
+      if (mode == Comm::SINGLE) {
       for (i = 0; i < noverlap; i++) {
         pbc_flag[iswap][i] = 0;
         pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
@@ -342,7 +373,65 @@ void CommTiled::setup()
 
         memcpy(sendbox[iswap][i],sbox,6*sizeof(double));
       }
+      }
+      else{
+        for (i = 0; i < noverlap; i++) {
+          
+          
+        pbc_flag[iswap][i] = 0;
+        pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
+          pbc[iswap][i][3] = pbc[iswap][i][4] = pbc[iswap][i][5] = 0;
 
+        (this->*box_other)(idim,idir,overlap[i],oboxlo,oboxhi);
+
+        if (i < noverlap1) {
+          sbox[0] = MAX(oboxlo[0],lo1[0]);
+          sbox[1] = MAX(oboxlo[1],lo1[1]);
+          sbox[2] = MAX(oboxlo[2],lo1[2]);
+          sbox[3] = MIN(oboxhi[0],hi1[0]);
+          sbox[4] = MIN(oboxhi[1],hi1[1]);
+          sbox[5] = MIN(oboxhi[2],hi1[2]);
+        } else {
+          pbc_flag[iswap][i] = 1;
+          if (idir == 0) pbc[iswap][i][idim] = 1;
+          else pbc[iswap][i][idim] = -1;
+          sbox[0] = MAX(oboxlo[0],lo2[0]);
+          sbox[1] = MAX(oboxlo[1],lo2[1]);
+          sbox[2] = MAX(oboxlo[2],lo2[2]);
+          sbox[3] = MIN(oboxhi[0],hi2[0]);
+          sbox[4] = MIN(oboxhi[1],hi2[1]);
+          sbox[5] = MIN(oboxhi[2],hi2[2]);
+        }
+        for (int itype = 1; itype <= atom->ntypes; itype++) {
+          sbox_multi[0] = sbox[0];
+          sbox_multi[1] = sbox[1];
+          sbox_multi[2] = sbox[2];
+          sbox_multi[3] = sbox[3];
+          sbox_multi[4] = sbox[4];
+          sbox_multi[5] = sbox[5];
+        if (idir == 0) {
+          sbox_multi[idim] = sublo[idim];
+          if (i < noverlap1) sbox_multi[3+idim] = MIN(sbox_multi[3+idim]+cutghostmulti[itype][idim],subhi[idim]);
+          else sbox_multi[3+idim] = MIN(sbox_multi[3+idim]-prd[idim]+cutghostmulti[itype][idim],subhi[idim]);
+        } else {
+          if (i < noverlap1) sbox_multi[idim] = MAX(sbox_multi[idim]-cutghostmulti[itype][idim],sublo[idim]);
+          else sbox_multi[idim] = MAX(sbox_multi[idim]+prd[idim]-cutghostmulti[itype][idim],sublo[idim]);
+          sbox_multi[3+idim] = subhi[idim];
+        }
+
+        if (idim >= 1) {
+          if (sbox_multi[0] == oboxlo[0]) sbox_multi[0] -= cutghostmulti[itype][idim];
+          if (sbox_multi[3] == oboxhi[0]) sbox_multi[3] += cutghostmulti[itype][idim];
+        }
+        if (idim == 2) {
+          if (sbox_multi[1] == oboxlo[1]) sbox_multi[1] -= cutghostmulti[itype][idim];
+          if (sbox_multi[4] == oboxhi[1]) sbox_multi[4] += cutghostmulti[itype][idim];
+        }
+
+        memcpy(sendbox_multi[iswap][i][itype],sbox_multi,6*sizeof(double));
+        }
+      }
+      }
       iswap++;
     }
   }
@@ -765,6 +854,7 @@ void CommTiled::borders()
   double xlo,xhi,ylo,yhi,zlo,zhi;
   double *bbox;
   double **x;
+  
   AtomVec *avec = atom->avec;
 
   // send/recv max one = max # of atoms in single send/recv for any swap
@@ -790,6 +880,7 @@ void CommTiled::borders()
 
     ncountall = 0;
     for (m = 0; m < nsendproc[iswap]; m++) {
+      if (mode == Comm::SINGLE) {
       bbox = sendbox[iswap][m];
       xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
       xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
@@ -829,6 +920,58 @@ void CommTiled::borders()
       smaxone = MAX(smaxone,ncount);
       ncountall += ncount;
     }
+    else{
+      int* type=atom->type;
+      int itype;
+      ncount = 0;
+
+      if (!bordergroup) {
+        for (i = 0; i < nlast; i++) {
+          itype=type[i];    
+          bbox = sendbox_multi[iswap][m][itype];
+          xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
+          xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
+          if (x[i][0] >= xlo && x[i][0] < xhi &&
+              x[i][1] >= ylo && x[i][1] < yhi &&
+              x[i][2] >= zlo && x[i][2] < zhi) {
+            if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+            sendlist[iswap][m][ncount++] = i;
+          }
+          
+        }
+      } else {
+        ngroup = atom->nfirst;
+        for (i = 0; i < ngroup; i++) {
+          itype=type[i];    
+          bbox = sendbox_multi[iswap][m][itype];
+          xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
+          xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
+          if (x[i][0] >= xlo && x[i][0] < xhi &&
+              x[i][1] >= ylo && x[i][1] < yhi &&
+              x[i][2] >= zlo && x[i][2] < zhi) {
+            if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+            sendlist[iswap][m][ncount++] = i;
+          }
+        }
+        for (i = atom->nlocal; i < nlast; i++) {
+           itype=type[i];    
+           bbox = sendbox_multi[iswap][m][itype];
+           xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
+           xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
+          if (x[i][0] >= xlo && x[i][0] < xhi &&
+              x[i][1] >= ylo && x[i][1] < yhi &&
+              x[i][2] >= zlo && x[i][2] < zhi) {
+            if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+            sendlist[iswap][m][ncount++] = i;
+          }
+        }
+      }
+
+      sendnum[iswap][m] = ncount;
+      smaxone = MAX(smaxone,ncount);
+      ncountall += ncount;
+    }
+    }
     smaxall = MAX(smaxall,ncountall);
 
     // send sendnum counts to procs who recv from me except self
@@ -1873,7 +2016,12 @@ void CommTiled::allocate_swap(int n)
 
   pbc_flag = new int*[n];
   pbc = new int**[n];
-  sendbox = new double**[n];
+   //if(mode == SINGLE){ 
+     sendbox = new double**[n];
+   //}
+   //else{  
+     sendbox_multi = new double***[n];
+     //}
   maxsendlist = new int*[n];
   sendlist = new int**[n];
 
@@ -1886,7 +2034,12 @@ void CommTiled::allocate_swap(int n)
 
     pbc_flag[i] = NULL;
     pbc[i] = NULL;
-    sendbox[i] = NULL;
+    //if(mode == SINGLE){
+      sendbox[i] = NULL;
+     // }
+    //else{
+      sendbox_multi[i] = NULL;
+      //}
     maxsendlist[i] = NULL;
     sendlist[i] = NULL;
   }
@@ -1933,8 +2086,14 @@ void CommTiled::grow_swap_send(int i, int n, int nold)
   pbc_flag[i] = new int[n];
   memory->destroy(pbc[i]);
   memory->create(pbc[i],n,6,"comm:pbc_flag");
+  //if(mode == SINGLE){
   memory->destroy(sendbox[i]);
   memory->create(sendbox[i],n,6,"comm:sendbox");
+  //}
+  //else {
+  memory->destroy(sendbox_multi[i]);
+  memory->create(sendbox_multi[i],n,atom->ntypes+1,6,"comm:sendbox_multi");
+  //}
 
   delete [] maxsendlist[i];
   maxsendlist[i] = new int[n];
@@ -1992,7 +2151,12 @@ void CommTiled::deallocate_swap(int n)
 
     delete [] pbc_flag[i];
     memory->destroy(pbc[i]);
-    memory->destroy(sendbox[i]);
+    //if(mode == Comm::SINGLE){
+      memory->destroy(sendbox[i]);
+     // }
+    //else{
+      memory->destroy(sendbox_multi[i]);
+     // }
     delete [] maxsendlist[i];
 
     for (int j = 0; j < nprocmax[i]; j++) memory->destroy(sendlist[i][j]);
@@ -2012,7 +2176,12 @@ void CommTiled::deallocate_swap(int n)
 
   delete [] pbc_flag;
   delete [] pbc;
-  delete [] sendbox;
+  //if(mode == SINGLE){
+     delete [] sendbox;
+    // }
+  //else{ 
+    delete [] sendbox_multi;
+    //}
   delete [] maxsendlist;
   delete [] sendlist;
 

From 0f88513f65db23a4834e2ed1859f13f278fb2172 Mon Sep 17 00:00:00 2001
From: Diaz <adriandiaz@ufl.edu>
Date: Mon, 21 Jan 2019 12:29:31 -0500
Subject: [PATCH 002/122] updated comm tiled to have multi

---
 src/comm_tiled.h | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index 13ecbc4b01..e5be7639ea 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -69,13 +69,14 @@ class CommTiled : public Comm {
   int **size_reverse_recv;      // # of values to recv in each reverse swap/proc
   int **forward_recv_offset;  // forward comm offsets in buf_recv per swap/proc
   int **reverse_recv_offset;  // reverse comm offsets in buf_recv per swap/proc
-
+  double **cutghostmulti;           // cutghost on a per-type basis
   int ***sendlist;              // list of atoms to send per swap/proc
   int **maxsendlist;            // max size of send list per swap/proc
   int **pbc_flag;               // general flag for sending atoms thru PBC
   int ***pbc;                   // dimension flags for PBC adjustments
 
   double ***sendbox;            // bounding box of atoms to send per swap/proc
+  double ****sendbox_multi;     // bounding box of atoms to send per swap/proc for multi comm
 
   // exchange comm info, proc lists do not include self
 
@@ -147,6 +148,7 @@ class CommTiled : public Comm {
   void grow_swap_send(int, int, int);  // grow swap arrays for send and recv
   void grow_swap_recv(int, int);
   void deallocate_swap(int);           // deallocate swap arrays
+
 };
 
 }

From c262d08e84e5430c067c8615e26d2e662305589a Mon Sep 17 00:00:00 2001
From: Adrian-Diaz <46537160+Adrian-Diaz@users.noreply.github.com>
Date: Wed, 4 Dec 2019 12:32:04 -0500
Subject: [PATCH 003/122] remove comments

---
 src/comm_tiled.cpp | 36 ++++++++----------------------------
 1 file changed, 8 insertions(+), 28 deletions(-)

diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index cef52166e7..a808d57223 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -2016,12 +2016,8 @@ void CommTiled::allocate_swap(int n)
 
   pbc_flag = new int*[n];
   pbc = new int**[n];
-   //if(mode == SINGLE){ 
-     sendbox = new double**[n];
-   //}
-   //else{  
-     sendbox_multi = new double***[n];
-     //}
+  sendbox = new double**[n];
+  sendbox_multi = new double***[n];
   maxsendlist = new int*[n];
   sendlist = new int**[n];
 
@@ -2034,12 +2030,8 @@ void CommTiled::allocate_swap(int n)
 
     pbc_flag[i] = NULL;
     pbc[i] = NULL;
-    //if(mode == SINGLE){
-      sendbox[i] = NULL;
-     // }
-    //else{
-      sendbox_multi[i] = NULL;
-      //}
+    sendbox[i] = NULL;
+    sendbox_multi[i] = NULL;
     maxsendlist[i] = NULL;
     sendlist[i] = NULL;
   }
@@ -2086,14 +2078,10 @@ void CommTiled::grow_swap_send(int i, int n, int nold)
   pbc_flag[i] = new int[n];
   memory->destroy(pbc[i]);
   memory->create(pbc[i],n,6,"comm:pbc_flag");
-  //if(mode == SINGLE){
   memory->destroy(sendbox[i]);
   memory->create(sendbox[i],n,6,"comm:sendbox");
-  //}
-  //else {
   memory->destroy(sendbox_multi[i]);
   memory->create(sendbox_multi[i],n,atom->ntypes+1,6,"comm:sendbox_multi");
-  //}
 
   delete [] maxsendlist[i];
   maxsendlist[i] = new int[n];
@@ -2151,12 +2139,8 @@ void CommTiled::deallocate_swap(int n)
 
     delete [] pbc_flag[i];
     memory->destroy(pbc[i]);
-    //if(mode == Comm::SINGLE){
-      memory->destroy(sendbox[i]);
-     // }
-    //else{
-      memory->destroy(sendbox_multi[i]);
-     // }
+    memory->destroy(sendbox[i]);
+    memory->destroy(sendbox_multi[i]);
     delete [] maxsendlist[i];
 
     for (int j = 0; j < nprocmax[i]; j++) memory->destroy(sendlist[i][j]);
@@ -2176,12 +2160,8 @@ void CommTiled::deallocate_swap(int n)
 
   delete [] pbc_flag;
   delete [] pbc;
-  //if(mode == SINGLE){
-     delete [] sendbox;
-    // }
-  //else{ 
-    delete [] sendbox_multi;
-    //}
+  delete [] sendbox;
+  delete [] sendbox_multi;
   delete [] maxsendlist;
   delete [] sendlist;
 

From e982f418d31c6d63dc29658945afeeaa69f52d53 Mon Sep 17 00:00:00 2001
From: Adrian-Diaz <46537160+Adrian-Diaz@users.noreply.github.com>
Date: Wed, 5 Feb 2020 13:54:56 -0500
Subject: [PATCH 004/122] remove whitespace issues

---
 src/comm_tiled.cpp | 13 ++++---------
 1 file changed, 4 insertions(+), 9 deletions(-)

diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index a808d57223..88a5c02c6b 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -287,7 +287,6 @@ void CommTiled::setup()
         grow_swap_send(iswap,nprocmax[iswap],oldmax);
         if (idir == 0) grow_swap_recv(iswap+1,nprocmax[iswap]);
         else grow_swap_recv(iswap-1,nprocmax[iswap]);
-        
       }
 
       // overlap how has list of noverlap procs
@@ -372,11 +371,9 @@ void CommTiled::setup()
       }
       else{
         for (i = 0; i < noverlap; i++) {
-          
-          
         pbc_flag[iswap][i] = 0;
         pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
-          pbc[iswap][i][3] = pbc[iswap][i][4] = pbc[iswap][i][5] = 0;
+        pbc[iswap][i][3] = pbc[iswap][i][4] = pbc[iswap][i][5] = 0;
 
         (this->*box_other)(idim,idir,overlap[i],oboxlo,oboxhi);
 
@@ -849,7 +846,6 @@ void CommTiled::borders()
   double xlo,xhi,ylo,yhi,zlo,zhi;
   double *bbox;
   double **x;
-  
   AtomVec *avec = atom->avec;
 
   // send/recv max one = max # of atoms in single send/recv for any swap
@@ -922,7 +918,7 @@ void CommTiled::borders()
 
       if (!bordergroup) {
         for (i = 0; i < nlast; i++) {
-          itype=type[i];    
+          itype=type[i];
           bbox = sendbox_multi[iswap][m][itype];
           xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
           xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
@@ -932,12 +928,11 @@ void CommTiled::borders()
             if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
             sendlist[iswap][m][ncount++] = i;
           }
-          
         }
       } else {
         ngroup = atom->nfirst;
         for (i = 0; i < ngroup; i++) {
-          itype=type[i];    
+          itype=type[i];
           bbox = sendbox_multi[iswap][m][itype];
           xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
           xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
@@ -949,7 +944,7 @@ void CommTiled::borders()
           }
         }
         for (i = atom->nlocal; i < nlast; i++) {
-           itype=type[i];    
+           itype=type[i];
            bbox = sendbox_multi[iswap][m][itype];
            xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
            xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];

From 9db34bc18e6509ce057930346cccaedbd7bc70be Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Mon, 27 Jul 2020 16:15:41 -0600
Subject: [PATCH 005/122] cosmetic changes to CommTiled for comm multi style

---
 src/comm_tiled.cpp | 409 ++++++++++++++++++++++++---------------------
 src/comm_tiled.h   |   6 +-
 2 files changed, 218 insertions(+), 197 deletions(-)

diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 88a5c02c6b..a57437d88e 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -73,9 +73,8 @@ CommTiled::~CommTiled()
   memory->destroy(overlap);
   deallocate_swap(nswap);
   memory->sfree(rcbinfo);
-   if (mode == Comm::MULTI) {
-    memory->destroy(cutghostmulti);
-  }
+  
+  if (mode == Comm::MULTI) memory->destroy(cutghostmulti);
 }
 
 /* ----------------------------------------------------------------------
@@ -84,8 +83,6 @@ CommTiled::~CommTiled()
 
 void CommTiled::init_buffers()
 {
-  sendbox_multi = NULL;
-  cutghostmulti = NULL;
   buf_send = buf_recv = NULL;
   maxsend = maxrecv = BUFMIN;
   grow_send(maxsend,2);
@@ -98,6 +95,9 @@ void CommTiled::init_buffers()
   allocate_swap(nswap);
 
   rcbinfo = NULL;
+
+  cutghostmulti = NULL;
+  sendbox_multi = NULL;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -106,13 +106,10 @@ void CommTiled::init()
 {
   Comm::init();
 
-  // memory for multi-style communication
-  if (mode == Comm::MULTI) {
+  if (mode == Comm::SINGLE && cutghostmulti) memory->destroy(cutghostmulti);
+
+  if (mode == Comm::MULTI && !cutghostmulti)
     memory->create(cutghostmulti,atom->ntypes+1,3,"comm:cutghostmulti");
-  }
-  if (mode == Comm::SINGLE && cutghostmulti) {
-    memory->destroy(cutghostmulti);
-  }
 
   int bufextra_old = bufextra;
   init_exchange();
@@ -122,7 +119,6 @@ void CommTiled::init()
 
   if (triclinic)
     error->all(FLERR,"Cannot yet use comm_style tiled with triclinic box");
-
 }
 
 /* ----------------------------------------------------------------------
@@ -133,7 +129,7 @@ void CommTiled::init()
 void CommTiled::setup()
 {
   int i,j,n;
-  int ntypes = atom->ntypes;
+
   // domain properties used in setup method and methods it calls
 
   dimension = domain->dimension;
@@ -144,6 +140,7 @@ void CommTiled::setup()
   subhi = domain->subhi;
 
   int *periodicity = domain->periodicity;
+  int ntypes = atom->ntypes;
 
   // set function pointers
 
@@ -185,7 +182,6 @@ void CommTiled::setup()
 
   cutghost[0] = cutghost[1] = cutghost[2] = cut;
 
-
   if ((periodicity[0] && cut > prd[0]) ||
       (periodicity[1] && cut > prd[1]) ||
       (dimension == 3 && periodicity[2] && cut > prd[2]))
@@ -318,113 +314,132 @@ void CommTiled::setup()
       //      = obox in other 2 dims
       // if sbox touches other proc's sub-box boundaries in lower dims,
       //   extend sbox in those lower dims to include ghost atoms
-
+      // single mode and multi mode
+      
       double oboxlo[3],oboxhi[3],sbox[6],sbox_multi[6];
+      
       if (mode == Comm::SINGLE) {
-      for (i = 0; i < noverlap; i++) {
-        pbc_flag[iswap][i] = 0;
-        pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
-          pbc[iswap][i][3] = pbc[iswap][i][4] = pbc[iswap][i][5] = 0;
+	for (i = 0; i < noverlap; i++) {
+	  pbc_flag[iswap][i] = 0;
+	  pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
+	    pbc[iswap][i][3] = pbc[iswap][i][4] = pbc[iswap][i][5] = 0;
 
-        (this->*box_other)(idim,idir,overlap[i],oboxlo,oboxhi);
+	  (this->*box_other)(idim,idir,overlap[i],oboxlo,oboxhi);
 
-        if (i < noverlap1) {
-          sbox[0] = MAX(oboxlo[0],lo1[0]);
-          sbox[1] = MAX(oboxlo[1],lo1[1]);
-          sbox[2] = MAX(oboxlo[2],lo1[2]);
-          sbox[3] = MIN(oboxhi[0],hi1[0]);
-          sbox[4] = MIN(oboxhi[1],hi1[1]);
-          sbox[5] = MIN(oboxhi[2],hi1[2]);
-        } else {
-          pbc_flag[iswap][i] = 1;
-          if (idir == 0) pbc[iswap][i][idim] = 1;
-          else pbc[iswap][i][idim] = -1;
-          sbox[0] = MAX(oboxlo[0],lo2[0]);
-          sbox[1] = MAX(oboxlo[1],lo2[1]);
-          sbox[2] = MAX(oboxlo[2],lo2[2]);
-          sbox[3] = MIN(oboxhi[0],hi2[0]);
-          sbox[4] = MIN(oboxhi[1],hi2[1]);
-          sbox[5] = MIN(oboxhi[2],hi2[2]);
-        }
+	  if (i < noverlap1) {
+	    sbox[0] = MAX(oboxlo[0],lo1[0]);
+	    sbox[1] = MAX(oboxlo[1],lo1[1]);
+	    sbox[2] = MAX(oboxlo[2],lo1[2]);
+	    sbox[3] = MIN(oboxhi[0],hi1[0]);
+	    sbox[4] = MIN(oboxhi[1],hi1[1]);
+	    sbox[5] = MIN(oboxhi[2],hi1[2]);
+	  } else {
+	    pbc_flag[iswap][i] = 1;
+	    if (idir == 0) pbc[iswap][i][idim] = 1;
+	    else pbc[iswap][i][idim] = -1;
+	    sbox[0] = MAX(oboxlo[0],lo2[0]);
+	    sbox[1] = MAX(oboxlo[1],lo2[1]);
+	    sbox[2] = MAX(oboxlo[2],lo2[2]);
+	    sbox[3] = MIN(oboxhi[0],hi2[0]);
+	    sbox[4] = MIN(oboxhi[1],hi2[1]);
+	    sbox[5] = MIN(oboxhi[2],hi2[2]);
+	  }
+	  
+	  if (idir == 0) {
+	    sbox[idim] = sublo[idim];
+	    if (i < noverlap1) sbox[3+idim] = MIN(sbox[3+idim]+cut,subhi[idim]);
+	    else sbox[3+idim] = MIN(sbox[3+idim]-prd[idim]+cut,subhi[idim]);
+	  } else {
+	    if (i < noverlap1) sbox[idim] = MAX(sbox[idim]-cut,sublo[idim]);
+	    else sbox[idim] = MAX(sbox[idim]+prd[idim]-cut,sublo[idim]);
+	    sbox[3+idim] = subhi[idim];
+	  }
 
-        if (idir == 0) {
-          sbox[idim] = sublo[idim];
-          if (i < noverlap1) sbox[3+idim] = MIN(sbox[3+idim]+cut,subhi[idim]);
-          else sbox[3+idim] = MIN(sbox[3+idim]-prd[idim]+cut,subhi[idim]);
-        } else {
-          if (i < noverlap1) sbox[idim] = MAX(sbox[idim]-cut,sublo[idim]);
-          else sbox[idim] = MAX(sbox[idim]+prd[idim]-cut,sublo[idim]);
-          sbox[3+idim] = subhi[idim];
-        }
+	  if (idim >= 1) {
+	    if (sbox[0] == oboxlo[0]) sbox[0] -= cut;
+	    if (sbox[3] == oboxhi[0]) sbox[3] += cut;
+	  }
+	  if (idim == 2) {
+	    if (sbox[1] == oboxlo[1]) sbox[1] -= cut;
+	    if (sbox[4] == oboxhi[1]) sbox[4] += cut;
+	  }
 
-        if (idim >= 1) {
-          if (sbox[0] == oboxlo[0]) sbox[0] -= cut;
-          if (sbox[3] == oboxhi[0]) sbox[3] += cut;
-        }
-        if (idim == 2) {
-          if (sbox[1] == oboxlo[1]) sbox[1] -= cut;
-          if (sbox[4] == oboxhi[1]) sbox[4] += cut;
-        }
-
-        memcpy(sendbox[iswap][i],sbox,6*sizeof(double));
+	  memcpy(sendbox[iswap][i],sbox,6*sizeof(double));
+	}
       }
-      }
-      else{
+
+      if (mode == Comm::MULTI) {
         for (i = 0; i < noverlap; i++) {
-        pbc_flag[iswap][i] = 0;
-        pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
-        pbc[iswap][i][3] = pbc[iswap][i][4] = pbc[iswap][i][5] = 0;
+	  pbc_flag[iswap][i] = 0;
+	  pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
+	    pbc[iswap][i][3] = pbc[iswap][i][4] = pbc[iswap][i][5] = 0;
 
-        (this->*box_other)(idim,idir,overlap[i],oboxlo,oboxhi);
+	  (this->*box_other)(idim,idir,overlap[i],oboxlo,oboxhi);
 
-        if (i < noverlap1) {
-          sbox[0] = MAX(oboxlo[0],lo1[0]);
-          sbox[1] = MAX(oboxlo[1],lo1[1]);
-          sbox[2] = MAX(oboxlo[2],lo1[2]);
-          sbox[3] = MIN(oboxhi[0],hi1[0]);
-          sbox[4] = MIN(oboxhi[1],hi1[1]);
-          sbox[5] = MIN(oboxhi[2],hi1[2]);
-        } else {
-          pbc_flag[iswap][i] = 1;
-          if (idir == 0) pbc[iswap][i][idim] = 1;
-          else pbc[iswap][i][idim] = -1;
-          sbox[0] = MAX(oboxlo[0],lo2[0]);
-          sbox[1] = MAX(oboxlo[1],lo2[1]);
-          sbox[2] = MAX(oboxlo[2],lo2[2]);
-          sbox[3] = MIN(oboxhi[0],hi2[0]);
-          sbox[4] = MIN(oboxhi[1],hi2[1]);
-          sbox[5] = MIN(oboxhi[2],hi2[2]);
-        }
-        for (int itype = 1; itype <= atom->ntypes; itype++) {
-          sbox_multi[0] = sbox[0];
-          sbox_multi[1] = sbox[1];
-          sbox_multi[2] = sbox[2];
-          sbox_multi[3] = sbox[3];
-          sbox_multi[4] = sbox[4];
-          sbox_multi[5] = sbox[5];
-        if (idir == 0) {
-          sbox_multi[idim] = sublo[idim];
-          if (i < noverlap1) sbox_multi[3+idim] = MIN(sbox_multi[3+idim]+cutghostmulti[itype][idim],subhi[idim]);
-          else sbox_multi[3+idim] = MIN(sbox_multi[3+idim]-prd[idim]+cutghostmulti[itype][idim],subhi[idim]);
-        } else {
-          if (i < noverlap1) sbox_multi[idim] = MAX(sbox_multi[idim]-cutghostmulti[itype][idim],sublo[idim]);
-          else sbox_multi[idim] = MAX(sbox_multi[idim]+prd[idim]-cutghostmulti[itype][idim],sublo[idim]);
-          sbox_multi[3+idim] = subhi[idim];
-        }
+	  if (i < noverlap1) {
+	    sbox[0] = MAX(oboxlo[0],lo1[0]);
+	    sbox[1] = MAX(oboxlo[1],lo1[1]);
+	    sbox[2] = MAX(oboxlo[2],lo1[2]);
+	    sbox[3] = MIN(oboxhi[0],hi1[0]);
+	    sbox[4] = MIN(oboxhi[1],hi1[1]);
+	    sbox[5] = MIN(oboxhi[2],hi1[2]);
+	  } else {
+	    pbc_flag[iswap][i] = 1;
+	    if (idir == 0) pbc[iswap][i][idim] = 1;
+	    else pbc[iswap][i][idim] = -1;
+	    sbox[0] = MAX(oboxlo[0],lo2[0]);
+	    sbox[1] = MAX(oboxlo[1],lo2[1]);
+	    sbox[2] = MAX(oboxlo[2],lo2[2]);
+	    sbox[3] = MIN(oboxhi[0],hi2[0]);
+	    sbox[4] = MIN(oboxhi[1],hi2[1]);
+	    sbox[5] = MIN(oboxhi[2],hi2[2]);
+	  }
+	  
+	  for (int itype = 1; itype <= atom->ntypes; itype++) {
+	    sbox_multi[0] = sbox[0];
+	    sbox_multi[1] = sbox[1];
+	    sbox_multi[2] = sbox[2];
+	    sbox_multi[3] = sbox[3];
+	    sbox_multi[4] = sbox[4];
+	    sbox_multi[5] = sbox[5];
+	    if (idir == 0) {
+	      sbox_multi[idim] = sublo[idim];
+	      if (i < noverlap1)
+		sbox_multi[3+idim] =
+		  MIN(sbox_multi[3+idim]+cutghostmulti[itype][idim],subhi[idim]);
+	      else
+		sbox_multi[3+idim] =
+		  MIN(sbox_multi[3+idim]-prd[idim]+cutghostmulti[itype][idim],
+		      subhi[idim]);
+	    } else {
+	      if (i < noverlap1)
+		sbox_multi[idim] =
+		  MAX(sbox_multi[idim]-cutghostmulti[itype][idim],sublo[idim]);
+	      else
+		sbox_multi[idim] =
+		  MAX(sbox_multi[idim]+prd[idim]-cutghostmulti[itype][idim],
+		      sublo[idim]);
+	      sbox_multi[3+idim] = subhi[idim];
+	    }
+	    
+	    if (idim >= 1) {
+	      if (sbox_multi[0] == oboxlo[0])
+		sbox_multi[0] -= cutghostmulti[itype][idim];
+	      if (sbox_multi[3] == oboxhi[0])
+		sbox_multi[3] += cutghostmulti[itype][idim];
+	    }
+	    if (idim == 2) {
+	      if (sbox_multi[1] == oboxlo[1])
+		sbox_multi[1] -= cutghostmulti[itype][idim];
+	      if (sbox_multi[4] == oboxhi[1])
+		sbox_multi[4] += cutghostmulti[itype][idim];
+	    }
 
-        if (idim >= 1) {
-          if (sbox_multi[0] == oboxlo[0]) sbox_multi[0] -= cutghostmulti[itype][idim];
-          if (sbox_multi[3] == oboxhi[0]) sbox_multi[3] += cutghostmulti[itype][idim];
-        }
-        if (idim == 2) {
-          if (sbox_multi[1] == oboxlo[1]) sbox_multi[1] -= cutghostmulti[itype][idim];
-          if (sbox_multi[4] == oboxhi[1]) sbox_multi[4] += cutghostmulti[itype][idim];
-        }
-
-        memcpy(sendbox_multi[iswap][i][itype],sbox_multi,6*sizeof(double));
-        }
-      }
+	    memcpy(sendbox_multi[iswap][i][itype],sbox_multi,6*sizeof(double));
+	  }
+	}
       }
+      
       iswap++;
     }
   }
@@ -703,7 +718,7 @@ void CommTiled::reverse_comm()
    atoms exchanged with procs that touch sub-box in each of 3 dims
    send out atoms that have left my box, receive ones entering my box
    atoms will be lost if not inside a touching proc's box
-     can happen if atom moves outside of non-periodic bounary
+     can happen if atom moves outside of non-periodic boundary
      or if atom moves more than one proc away
    this routine called before every reneighboring
    for triclinic, atoms must be in lamda coords (0-1) before exchange is called
@@ -864,104 +879,107 @@ void CommTiled::borders()
     // for x-dim swaps, check owned atoms
     // for yz-dim swaps, check owned and ghost atoms
     // store sent atom indices in sendlist for use in future timesteps
-    // NOTE: assume SINGLE mode, add logic for MULTI mode later
-
+    // single mode and multi mode
+    
     x = atom->x;
     if (iswap % 2 == 0) nlast = atom->nlocal + atom->nghost;
 
     ncountall = 0;
     for (m = 0; m < nsendproc[iswap]; m++) {
+
       if (mode == Comm::SINGLE) {
-      bbox = sendbox[iswap][m];
-      xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
-      xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
+	bbox = sendbox[iswap][m];
+	xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
+	xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
 
-      ncount = 0;
+	ncount = 0;
 
-      if (!bordergroup) {
-        for (i = 0; i < nlast; i++) {
-          if (x[i][0] >= xlo && x[i][0] < xhi &&
-              x[i][1] >= ylo && x[i][1] < yhi &&
-              x[i][2] >= zlo && x[i][2] < zhi) {
-            if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+	if (!bordergroup) {
+	  for (i = 0; i < nlast; i++) {
+	    if (x[i][0] >= xlo && x[i][0] < xhi &&
+		x[i][1] >= ylo && x[i][1] < yhi &&
+		x[i][2] >= zlo && x[i][2] < zhi) {
+	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
             sendlist[iswap][m][ncount++] = i;
-          }
-        }
+	    }
+	  }
+	} else {
+	  ngroup = atom->nfirst;
+	  for (i = 0; i < ngroup; i++) {
+	    if (x[i][0] >= xlo && x[i][0] < xhi &&
+		x[i][1] >= ylo && x[i][1] < yhi &&
+		x[i][2] >= zlo && x[i][2] < zhi) {
+	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+	      sendlist[iswap][m][ncount++] = i;
+	    }
+	  }
+	  for (i = atom->nlocal; i < nlast; i++) {
+	    if (x[i][0] >= xlo && x[i][0] < xhi &&
+		x[i][1] >= ylo && x[i][1] < yhi &&
+		x[i][2] >= zlo && x[i][2] < zhi) {
+	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+	      sendlist[iswap][m][ncount++] = i;
+	    }
+	  }
+	}
+
+	sendnum[iswap][m] = ncount;
+	smaxone = MAX(smaxone,ncount);
+	ncountall += ncount;
+
       } else {
-        ngroup = atom->nfirst;
-        for (i = 0; i < ngroup; i++) {
-          if (x[i][0] >= xlo && x[i][0] < xhi &&
-              x[i][1] >= ylo && x[i][1] < yhi &&
-              x[i][2] >= zlo && x[i][2] < zhi) {
-            if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+	
+	int* type=atom->type;
+	int itype;
+	ncount = 0;
+
+	if (!bordergroup) {
+	  for (i = 0; i < nlast; i++) {
+	    itype=type[i];
+	    bbox = sendbox_multi[iswap][m][itype];
+	    xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
+	    xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
+	    if (x[i][0] >= xlo && x[i][0] < xhi &&
+		x[i][1] >= ylo && x[i][1] < yhi &&
+		x[i][2] >= zlo && x[i][2] < zhi) {
+	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
             sendlist[iswap][m][ncount++] = i;
-          }
-        }
-        for (i = atom->nlocal; i < nlast; i++) {
-          if (x[i][0] >= xlo && x[i][0] < xhi &&
-              x[i][1] >= ylo && x[i][1] < yhi &&
-              x[i][2] >= zlo && x[i][2] < zhi) {
-            if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
-            sendlist[iswap][m][ncount++] = i;
-          }
-        }
+	    }
+	  }
+	} else {
+	  ngroup = atom->nfirst;
+	  for (i = 0; i < ngroup; i++) {
+	    itype=type[i];
+	    bbox = sendbox_multi[iswap][m][itype];
+	    xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
+	    xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
+	    if (x[i][0] >= xlo && x[i][0] < xhi &&
+		x[i][1] >= ylo && x[i][1] < yhi &&
+		x[i][2] >= zlo && x[i][2] < zhi) {
+	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+	      sendlist[iswap][m][ncount++] = i;
+	    }
+	  }
+	  for (i = atom->nlocal; i < nlast; i++) {
+	    itype=type[i];
+	    bbox = sendbox_multi[iswap][m][itype];
+	    xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
+	    xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
+	    if (x[i][0] >= xlo && x[i][0] < xhi &&
+		x[i][1] >= ylo && x[i][1] < yhi &&
+		x[i][2] >= zlo && x[i][2] < zhi) {
+	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+	      sendlist[iswap][m][ncount++] = i;
+	    }
+	  }
+	}
+	
+	sendnum[iswap][m] = ncount;
+	smaxone = MAX(smaxone,ncount);
+	ncountall += ncount;
       }
-
-      sendnum[iswap][m] = ncount;
-      smaxone = MAX(smaxone,ncount);
-      ncountall += ncount;
-    }
-    else{
-      int* type=atom->type;
-      int itype;
-      ncount = 0;
-
-      if (!bordergroup) {
-        for (i = 0; i < nlast; i++) {
-          itype=type[i];
-          bbox = sendbox_multi[iswap][m][itype];
-          xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
-          xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
-          if (x[i][0] >= xlo && x[i][0] < xhi &&
-              x[i][1] >= ylo && x[i][1] < yhi &&
-              x[i][2] >= zlo && x[i][2] < zhi) {
-            if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
-            sendlist[iswap][m][ncount++] = i;
-          }
-        }
-      } else {
-        ngroup = atom->nfirst;
-        for (i = 0; i < ngroup; i++) {
-          itype=type[i];
-          bbox = sendbox_multi[iswap][m][itype];
-          xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
-          xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
-          if (x[i][0] >= xlo && x[i][0] < xhi &&
-              x[i][1] >= ylo && x[i][1] < yhi &&
-              x[i][2] >= zlo && x[i][2] < zhi) {
-            if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
-            sendlist[iswap][m][ncount++] = i;
-          }
-        }
-        for (i = atom->nlocal; i < nlast; i++) {
-           itype=type[i];
-           bbox = sendbox_multi[iswap][m][itype];
-           xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
-           xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
-          if (x[i][0] >= xlo && x[i][0] < xhi &&
-              x[i][1] >= ylo && x[i][1] < yhi &&
-              x[i][2] >= zlo && x[i][2] < zhi) {
-            if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
-            sendlist[iswap][m][ncount++] = i;
-          }
-        }
-      }
-
-      sendnum[iswap][m] = ncount;
-      smaxone = MAX(smaxone,ncount);
-      ncountall += ncount;
-    }
     }
+    
     smaxall = MAX(smaxall,ncountall);
 
     // send sendnum counts to procs who recv from me except self
@@ -2136,6 +2154,7 @@ void CommTiled::deallocate_swap(int n)
     memory->destroy(pbc[i]);
     memory->destroy(sendbox[i]);
     memory->destroy(sendbox_multi[i]);
+    
     delete [] maxsendlist[i];
 
     for (int j = 0; j < nprocmax[i]; j++) memory->destroy(sendlist[i][j]);
diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index 018c5b3696..416e2a5317 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -69,14 +69,16 @@ class CommTiled : public Comm {
   int **size_reverse_recv;      // # of values to recv in each reverse swap/proc
   int **forward_recv_offset;  // forward comm offsets in buf_recv per swap/proc
   int **reverse_recv_offset;  // reverse comm offsets in buf_recv per swap/proc
-  double **cutghostmulti;           // cutghost on a per-type basis
   int ***sendlist;              // list of atoms to send per swap/proc
   int **maxsendlist;            // max size of send list per swap/proc
   int **pbc_flag;               // general flag for sending atoms thru PBC
   int ***pbc;                   // dimension flags for PBC adjustments
 
   double ***sendbox;            // bounding box of atoms to send per swap/proc
-  double ****sendbox_multi;     // bounding box of atoms to send per swap/proc for multi comm
+  
+  double **cutghostmulti;       // cutghost on a per-type basis
+  double ****sendbox_multi;     // bounding box of atoms to send 
+                                //   per swap/proc for multi comm
 
   // exchange comm info, proc lists do not include self
 

From cc0cf3b94f21572d461debef8cab5d170ebcd341 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 28 Jul 2020 20:40:57 -0400
Subject: [PATCH 006/122] consolidate USER-REAXC init error message handling.
 avoid snprintf and buffer

---
 src/USER-OMP/reaxc_init_md_omp.cpp | 111 ++++++++-----------
 src/USER-REAXC/reaxc_init_md.cpp   | 171 +++++++++++++++--------------
 2 files changed, 134 insertions(+), 148 deletions(-)

diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp
index 4ef214bf47..b0cf4a5fb8 100644
--- a/src/USER-OMP/reaxc_init_md_omp.cpp
+++ b/src/USER-OMP/reaxc_init_md_omp.cpp
@@ -36,6 +36,7 @@
 #include "reaxc_lookup.h"
 #include "reaxc_tool_box.h"
 #include "error.h"
+#include "fmt/format.h"
 
 // Functions defined in reaxc_init_md.cpp
 extern int Init_MPI_Datatypes(reax_system*, storage*, mpi_datatypes*, MPI_Comm, char*);
@@ -55,37 +56,38 @@ int Init_ListsOMP(reax_system *system, control_params *control,
   int mincap = system->mincap;
   double safezone = system->safezone;
   double saferzone = system->saferzone;
+  LAMMPS_NS::Error *error = system->error_ptr;
 
-  bond_top = (int*) calloc( system->total_cap, sizeof(int) );
-  hb_top = (int*) calloc( system->local_cap, sizeof(int) );
-  Estimate_Storages( system, control, lists,
-                     &Htop, hb_top, bond_top, &num_3body );
+  bond_top = (int*) calloc(system->total_cap, sizeof(int));
+  hb_top = (int*) calloc(system->local_cap, sizeof(int));
+  Estimate_Storages(system, control, lists,
+                     &Htop, hb_top, bond_top, &num_3body);
 
   if (control->hbond_cut > 0) {
     /* init H indexes */
     total_hbonds = 0;
-    for( i = 0; i < system->n; ++i ) {
+    for(i = 0; i < system->n; ++i) {
       system->my_atoms[i].num_hbonds = hb_top[i];
       total_hbonds += hb_top[i];
     }
     total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds));
 
-    if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND,
-                    *lists+HBONDS ) ) {
-      system->error_ptr->one( FLERR, "Not enough space for hbonds list. Terminating!" );
+    if(!Make_List(system->Hcap, total_hbonds, TYP_HBOND,
+                    *lists+HBONDS)) {
+      error->one(FLERR, "Not enough space for hbonds list. Terminating!");
     }
   }
 
   total_bonds = 0;
-  for( i = 0; i < system->N; ++i ) {
+  for(i = 0; i < system->N; ++i) {
     system->my_atoms[i].num_bonds = bond_top[i];
     total_bonds += bond_top[i];
   }
-  bond_cap = (int)(MAX( total_bonds*safezone, mincap*MIN_BONDS ));
+  bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS));
 
-  if( !Make_List( system->total_cap, bond_cap, TYP_BOND,
-                  *lists+BONDS ) ) {
-    system->error_ptr->one( FLERR, "Not enough space for bonds list. Terminating!\n" );
+  if(!Make_List(system->total_cap, bond_cap, TYP_BOND,
+                  *lists+BONDS)) {
+    error->one(FLERR, "Not enough space for bonds list. Terminating!\n");
   }
 
   int nthreads = control->nthreads;
@@ -93,18 +95,18 @@ int Init_ListsOMP(reax_system *system, control_params *control,
 
   for (i = 0; i < bonds->num_intrs; ++i)
     bonds->select.bond_list[i].bo_data.CdboReduction =
-      (double*) smalloc(system->error_ptr, sizeof(double)*nthreads, "CdboReduction");
+      (double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction");
 
   /* 3bodies list */
-  cap_3body = (int)(MAX( num_3body*safezone, MIN_3BODIES ));
-  if( !Make_List( bond_cap, cap_3body, TYP_THREE_BODY,
-                  *lists+THREE_BODIES ) ){
+  cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES));
+  if(!Make_List(bond_cap, cap_3body, TYP_THREE_BODY,
+                  *lists+THREE_BODIES)){
 
-    system->error_ptr->one( FLERR, "Problem in initializing angles list. Terminating!" );
+    error->one(FLERR, "Problem in initializing angles list. Terminating!");
   }
 
-  free( hb_top );
-  free( bond_top );
+  free(hb_top);
+  free(bond_top);
 
   return SUCCESS;
 }
@@ -112,60 +114,43 @@ int Init_ListsOMP(reax_system *system, control_params *control,
 /* ---------------------------------------------------------------------- */
 
 // The only difference with the MPI-only function is calls to Init_ListsOMP and Init_Force_FunctionsOMP().
-void InitializeOMP( reax_system *system, control_params *control,
+void InitializeOMP(reax_system *system, control_params *control,
                  simulation_data *data, storage *workspace,
                  reax_list **lists, output_controls *out_control,
-                 mpi_datatypes *mpi_data, MPI_Comm comm )
+                 mpi_datatypes *mpi_data, MPI_Comm comm)
 {
   char msg[MAX_STR];
-  char errmsg[512];
+  LAMMPS_NS::Error *error = system->error_ptr;
 
+  if (Init_MPI_Datatypes(system,workspace,mpi_data,comm,msg) == FAILURE)
+    error->one(FLERR,"init_mpi_datatypes: could not create datatypes. "
+               "Mpi_data could not be initialized! Terminating.");
 
-  if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) {
-    system->error_ptr->one( FLERR, "init_mpi_datatypes: could not create datatypes. "
-    "Mpi_data couldn't be initialized! Terminating.");
-  }
+  if (Init_System(system,control,msg) == FAILURE)
+    error->one(FLERR,fmt::format("Error on: {}. System could not be "
+                                  "initialized! Terminating.",msg));
 
-  if (Init_System(system, control, msg) == FAILURE) {
-    snprintf( errmsg, 512, "Error on: %s. "
-    "System could not be initialized! Terminating.", msg );
-    system->error_ptr->one(FLERR, errmsg);
-  }
+  if (Init_Simulation_Data(system,control,data,msg) == FAILURE)
+    error->one(FLERR,fmt::format("Error on: {}. Sim_data could not be "
+                                  "initialized! Terminating.",msg));
 
-  if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) {
-    snprintf( errmsg, 512, "Error on: %s. "
-    "Sim_data couldn't be initialized! Terminating.", msg );
-    system->error_ptr->one(FLERR, errmsg);
-  }
+  if (Init_Workspace(system,control,workspace,msg) == FAILURE)
+    error->one(FLERR,"init_workspace: not enough memory. "
+               "Workspace could not be initialized. Terminating.");
 
-  if (Init_Workspace( system, control, workspace, msg ) ==
-      FAILURE) {
-    system->error_ptr->one(FLERR, "init_workspace: not enough memory. "
-    "Workspace couldn't be initialized! Terminating.");
-  }
+  if (Init_ListsOMP(system,control,data,workspace,lists,mpi_data,msg) == FAILURE)
+    error->one(FLERR,fmt::format("Error on: {}. System could not be "
+                                  "initialized. Terminating.",msg));
 
-  if (Init_ListsOMP( system, control, data, workspace, lists, mpi_data, msg ) ==
-      FAILURE) {
-      snprintf( errmsg, 512, "Error on: %s. "
-      "System could not be initialized! Terminating.", msg );
-      system->error_ptr->one(FLERR, errmsg);
-    }
+  if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE)
+    error->one(FLERR,fmt::format("Error on: {}. Could not open output files! "
+                                  "Terminating.",msg));
 
-  if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
-    snprintf( errmsg, 512, "Error on: %s"
-    "Could not open output files! Terminating.", msg );
-    system->error_ptr->one(FLERR, errmsg);
-  }
+  if (control->tabulate)
+    if (Init_Lookup_Tables(system,control,workspace,mpi_data,msg) == FAILURE)
+      error->one(FLERR,fmt::format("Error on: {}. Could not create lookup "
+                                    "table. Terminating.",msg));
 
-  if (control->tabulate) {
-    if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) {
-      snprintf( errmsg, 512, "Error on: %s."
-      " Couldn't create lookup table! Terminating.", msg );
-      system->error_ptr->one(FLERR, errmsg);
-    }
-  }
-
-
-  Init_Force_FunctionsOMP( control );
+  Init_Force_FunctionsOMP(control);
 }
 
diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp
index 73210ef029..66585dad4a 100644
--- a/src/USER-REAXC/reaxc_init_md.cpp
+++ b/src/USER-REAXC/reaxc_init_md.cpp
@@ -39,8 +39,9 @@
 #include "reaxc_tool_box.h"
 
 #include "error.h"
+#include "fmt/format.h"
 
-int Init_System( reax_system *system, control_params *control, char * /*msg*/ )
+int Init_System(reax_system *system, control_params *control, char * /*msg*/)
 {
   int i;
   reax_atom *atom;
@@ -51,32 +52,32 @@ int Init_System( reax_system *system, control_params *control, char * /*msg*/ )
 
   // determine the local and total capacity
 
-  system->local_cap = MAX( (int)(system->n * safezone), mincap);
-  system->total_cap = MAX( (int)(system->N * safezone), mincap);
+  system->local_cap = MAX((int)(system->n * safezone), mincap);
+  system->total_cap = MAX((int)(system->N * safezone), mincap);
 
   /* estimate numH and Hcap */
   system->numH = 0;
   if (control->hbond_cut > 0)
-    for( i = 0; i < system->n; ++i ) {
+    for(i = 0; i < system->n; ++i) {
       atom = &(system->my_atoms[i]);
       if (system->reax_param.sbp[ atom->type ].p_hbond == 1 && atom->type >= 0)
         atom->Hindex = system->numH++;
       else atom->Hindex = -1;
     }
-  system->Hcap = (int)(MAX( system->numH * saferzone, mincap ));
+  system->Hcap = (int)(MAX(system->numH * saferzone, mincap));
 
   return SUCCESS;
 }
 
 
-int Init_Simulation_Data( reax_system *system, control_params *control,
-                          simulation_data *data, char * /*msg*/ )
+int Init_Simulation_Data(reax_system *system, control_params *control,
+                          simulation_data *data, char * /*msg*/)
 {
-  Reset_Simulation_Data( data, control->virial );
+  Reset_Simulation_Data(data, control->virial);
 
   /* initialize the timer(s) */
   if (system->my_rank == MASTER_NODE) {
-    data->timing.start = Get_Time( );
+    data->timing.start = Get_Time();
   }
 
   data->step = data->prev_steps = 0;
@@ -84,81 +85,82 @@ int Init_Simulation_Data( reax_system *system, control_params *control,
   return SUCCESS;
 }
 
-void Init_Taper( control_params *control,  storage *workspace )
+void Init_Taper(control_params *control,  storage *workspace)
 {
   double d1, d7;
   double swa, swa2, swa3;
   double swb, swb2, swb3;
+  LAMMPS_NS::Error *error = control->error_ptr;
 
   swa = control->nonb_low;
   swb = control->nonb_cut;
 
-  if (fabs( swa ) > 0.01 && control->me == 0)
-    control->error_ptr->warning( FLERR, "Non-zero lower Taper-radius cutoff" );
+  if (fabs(swa) > 0.01 && control->me == 0)
+    error->warning(FLERR, "Non-zero lower Taper-radius cutoff");
 
   if (swb < 0) {
-    control->error_ptr->all(FLERR,"Negative upper Taper-radius cutoff");
+    error->all(FLERR,"Negative upper Taper-radius cutoff");
   }
-  else if( swb < 5 && control->me == 0) {
+  else if(swb < 5 && control->me == 0) {
     char errmsg[256];
-    snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb );
-    control->error_ptr->warning( FLERR, errmsg );
+    snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb);
+    error->warning(FLERR, errmsg);
   }
 
   d1 = swb - swa;
-  d7 = pow( d1, 7.0 );
-  swa2 = SQR( swa );
-  swa3 = CUBE( swa );
-  swb2 = SQR( swb );
-  swb3 = CUBE( swb );
+  d7 = pow(d1, 7.0);
+  swa2 = SQR(swa);
+  swa3 = CUBE(swa);
+  swb2 = SQR(swb);
+  swb3 = CUBE(swb);
 
   workspace->Tap[7] =  20.0 / d7;
   workspace->Tap[6] = -70.0 * (swa + swb) / d7;
   workspace->Tap[5] =  84.0 * (swa2 + 3.0*swa*swb + swb2) / d7;
-  workspace->Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3 ) / d7;
-  workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
+  workspace->Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3) / d7;
+  workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7;
   workspace->Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
   workspace->Tap[1] = 140.0 * swa3 * swb3 / d7;
   workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
-                     7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
+                     7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7;
 }
 
 
-int Init_Workspace( reax_system *system, control_params *control,
-                    storage *workspace, char *msg )
+int Init_Workspace(reax_system *system, control_params *control,
+                    storage *workspace, char *msg)
 {
   int ret;
 
-  ret = Allocate_Workspace( system, control, workspace,
-                            system->local_cap, system->total_cap, msg );
+  ret = Allocate_Workspace(system, control, workspace,
+                            system->local_cap, system->total_cap, msg);
   if (ret != SUCCESS)
     return ret;
 
-  memset( &(workspace->realloc), 0, sizeof(reallocate_data) );
-  Reset_Workspace( system, workspace );
+  memset(&(workspace->realloc), 0, sizeof(reallocate_data));
+  Reset_Workspace(system, workspace);
 
   /* Initialize the Taper function */
-  Init_Taper( control, workspace);
+  Init_Taper(control, workspace);
 
   return SUCCESS;
 }
 
 
 /************** setup communication data structures  **************/
-int Init_MPI_Datatypes( reax_system *system, storage * /*workspace*/,
-                        mpi_datatypes *mpi_data, MPI_Comm comm, char * /*msg*/ )
+int Init_MPI_Datatypes(reax_system *system, storage * /*workspace*/,
+                        mpi_datatypes *mpi_data, MPI_Comm comm, char * /*msg*/)
 {
 
   /* setup the world */
   mpi_data->world = comm;
-  MPI_Comm_size( comm, &(system->wsize) );
+  MPI_Comm_size(comm, &(system->wsize));
 
   return SUCCESS;
 }
 
-int  Init_Lists( reax_system *system, control_params *control,
+int  Init_Lists(reax_system *system, control_params *control,
                  simulation_data * /*data*/, storage * /*workspace*/, reax_list **lists,
-                 mpi_datatypes * /*mpi_data*/, char * /*msg*/ )
+                 mpi_datatypes * /*mpi_data*/, char * /*msg*/)
 {
   int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop;
   int *hb_top, *bond_top;
@@ -166,94 +168,93 @@ int  Init_Lists( reax_system *system, control_params *control,
   int mincap = system->mincap;
   double safezone = system->safezone;
   double saferzone = system->saferzone;
+  LAMMPS_NS::Error *error = system->error_ptr;
 
-  bond_top = (int*) calloc( system->total_cap, sizeof(int) );
-  hb_top = (int*) calloc( system->local_cap, sizeof(int) );
-  Estimate_Storages( system, control, lists,
+  bond_top = (int*) calloc(system->total_cap, sizeof(int));
+  hb_top = (int*) calloc(system->local_cap, sizeof(int));
+  Estimate_Storages(system, control, lists,
                      &Htop, hb_top, bond_top, &num_3body);
 
   if (control->hbond_cut > 0) {
     /* init H indexes */
     total_hbonds = 0;
-    for( i = 0; i < system->n; ++i ) {
+    for(i = 0; i < system->n; ++i) {
       system->my_atoms[i].num_hbonds = hb_top[i];
       total_hbonds += hb_top[i];
     }
     total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds));
 
-    if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND,
-                    *lists+HBONDS ) ) {
-      control->error_ptr->one(FLERR, "Not enough space for hbonds list.");
-    }
+    if(!Make_List(system->Hcap, total_hbonds, TYP_HBOND,
+                    *lists+HBONDS))
+      error->one(FLERR, "Not enough space for hbonds list.");
+
     (*lists+HBONDS)->error_ptr = system->error_ptr;
   }
 
   total_bonds = 0;
-  for( i = 0; i < system->N; ++i ) {
+  for(i = 0; i < system->N; ++i) {
     system->my_atoms[i].num_bonds = bond_top[i];
     total_bonds += bond_top[i];
   }
-  bond_cap = (int)(MAX( total_bonds*safezone, mincap*MIN_BONDS ));
+  bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS));
+
+  if(!Make_List(system->total_cap, bond_cap, TYP_BOND,
+                  *lists+BONDS))
+    error->one(FLERR, "Not enough space for bonds list.");
 
-  if( !Make_List( system->total_cap, bond_cap, TYP_BOND,
-                  *lists+BONDS ) ) {
-    control->error_ptr->one(FLERR, "Not enough space for bonds list.");
-  }
   (*lists+BONDS)->error_ptr = system->error_ptr;
 
   /* 3bodies list */
-  cap_3body = (int)(MAX( num_3body*safezone, MIN_3BODIES ));
-  if( !Make_List( bond_cap, cap_3body, TYP_THREE_BODY,
-                  *lists+THREE_BODIES ) ){
-    control->error_ptr->one(FLERR,"Problem in initializing angles list.");
-  }
+  cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES));
+  if(!Make_List(bond_cap, cap_3body, TYP_THREE_BODY,
+                  *lists+THREE_BODIES))
+    error->one(FLERR,"Problem in initializing angles list.");
+
   (*lists+THREE_BODIES)->error_ptr = system->error_ptr;
 
-  free( hb_top );
-  free( bond_top );
+  free(hb_top);
+  free(bond_top);
 
   return SUCCESS;
 }
 
-void Initialize( reax_system *system, control_params *control,
+void Initialize(reax_system *system, control_params *control,
                  simulation_data *data, storage *workspace,
                  reax_list **lists, output_controls *out_control,
-                 mpi_datatypes *mpi_data, MPI_Comm comm )
+                 mpi_datatypes *mpi_data, MPI_Comm comm)
 {
   char msg[MAX_STR];
+  LAMMPS_NS::Error *error = system->error_ptr;
 
-  if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) {
-    control->error_ptr->one(FLERR,"Could not create datatypes");
-  }
+  if (Init_MPI_Datatypes(system,workspace,mpi_data,comm,msg) == FAILURE)
+    error->one(FLERR,"init_mpi_datatypes: could not create datatypes. "
+               "Mpi_data could not be initialized! Terminating.");
 
-  if (Init_System(system, control, msg) == FAILURE) {
-    control->error_ptr->one(FLERR,"System could not be initialized");
-  }
+  if (Init_System(system,control,msg) == FAILURE)
+    error->one(FLERR,fmt::format("Error on: {}. System could not be "
+                                  "initialized! Terminating.",msg));
 
-  if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) {
-    control->error_ptr->one(FLERR,"Sim_data could not be initialized");
-  }
+  if (Init_Simulation_Data( system,control,data,msg) == FAILURE)
+    error->one(FLERR,fmt::format("Error on: {}. Sim_data could not be "
+                                  "initialized! Terminating.",msg));
 
-  if (Init_Workspace( system, control, workspace, msg ) ==
-      FAILURE) {
-    control->error_ptr->one(FLERR,"Workspace could not be initialized");
-  }
+  if (Init_Workspace( system,control,workspace,msg) == FAILURE)
+    error->one(FLERR,"init_workspace: not enough memory. "
+               "Workspace could not be initialized. Terminating.");
 
-  if (Init_Lists( system, control, data, workspace, lists, mpi_data, msg ) ==
-      FAILURE) {
-    control->error_ptr->one(FLERR,"Lists could not be initialized");
-    }
+  if (Init_Lists(system, control, data, workspace, lists, mpi_data, msg) ==FAILURE)
+    error->one(FLERR,fmt::format("Error on: {}. System could not be "
+                                  "initialized. Terminating.",msg));
 
-  if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
-    control->error_ptr->one(FLERR,"Could not open output files");
-  }
+  if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE)
+    error->one(FLERR,fmt::format("Error on: {}. Could not open output files! "
+                                  "Terminating.",msg));
 
-  if (control->tabulate) {
-    if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) {
-    control->error_ptr->one(FLERR,"Lookup table could not be created");
-    }
-  }
+  if (control->tabulate)
+    if (Init_Lookup_Tables(system,control,workspace,mpi_data,msg) == FAILURE)
+      error->one(FLERR,fmt::format("Error on: {}. Could not create lookup "
+                                    "table. Terminating.",msg));
 
 
-  Init_Force_Functions( control );
+  Init_Force_Functions(control);
 }

From d3b5e50da325d6c55cf8ee12c14fdde247705cae Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jul 2020 16:39:07 -0400
Subject: [PATCH 007/122] fix bugs in lennard/mdf pair style

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

diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp
index c539bb30e2..442f30a8d7 100644
--- a/src/USER-MISC/pair_lennard_mdf.cpp
+++ b/src/USER-MISC/pair_lennard_mdf.cpp
@@ -259,6 +259,7 @@ double PairLJ_AB_MDF::init_one(int i, int j)
   lj3[i][j] = aparm[i][j];
   lj4[i][j] = bparm[i][j];
 
+  cut[j][i] = cut[i][j];
   cut_inner[j][i] = cut_inner[i][j];
   cut_inner_sq[j][i] = cut_inner_sq[i][j];
   lj1[j][i] = lj1[i][j];
@@ -368,7 +369,7 @@ double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype,
     dt = 30.* d*d * dd*dd * rr / dp;
 
     forcelj = forcelj*tt + philj*dt;
-    philj *= dt;
+    philj *= tt;
   }
 
   fforce = factor_lj*forcelj*r2inv;

From 6707e64d14e7d21841a0209adb6243f0198d750a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jul 2020 16:39:44 -0400
Subject: [PATCH 008/122] change class name and add write_data support with
 pair style lennard/mdf

---
 src/USER-MISC/pair_lennard_mdf.cpp | 49 ++++++++++++++++++++++--------
 src/USER-MISC/pair_lennard_mdf.h   | 14 +++++----
 2 files changed, 44 insertions(+), 19 deletions(-)

diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp
index 442f30a8d7..5e7e24af67 100644
--- a/src/USER-MISC/pair_lennard_mdf.cpp
+++ b/src/USER-MISC/pair_lennard_mdf.cpp
@@ -32,11 +32,11 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJ_AB_MDF::PairLJ_AB_MDF(LAMMPS *lmp) : Pair(lmp) {}
+PairLennardMDF::PairLennardMDF(LAMMPS *lmp) : Pair(lmp) {}
 
 /* ---------------------------------------------------------------------- */
 
-PairLJ_AB_MDF::~PairLJ_AB_MDF()
+PairLennardMDF::~PairLennardMDF()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -56,7 +56,7 @@ PairLJ_AB_MDF::~PairLJ_AB_MDF()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::compute(int eflag, int vflag)
+void PairLennardMDF::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
@@ -153,7 +153,7 @@ void PairLJ_AB_MDF::compute(int eflag, int vflag)
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::allocate()
+void PairLennardMDF::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -180,7 +180,7 @@ void PairLJ_AB_MDF::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::settings(int narg, char **arg)
+void PairLennardMDF::settings(int narg, char **arg)
 {
   if (narg != 2) error->all(FLERR,"Illegal pair_style command");
 
@@ -207,7 +207,7 @@ void PairLJ_AB_MDF::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::coeff(int narg, char **arg)
+void PairLennardMDF::coeff(int narg, char **arg)
 {
   if (narg != 4 && narg != 6)
     error->all(FLERR,"Incorrect args for pair coefficients");
@@ -248,7 +248,7 @@ void PairLJ_AB_MDF::coeff(int narg, char **arg)
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairLJ_AB_MDF::init_one(int i, int j)
+double PairLennardMDF::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
 
@@ -274,7 +274,7 @@ double PairLJ_AB_MDF::init_one(int i, int j)
   proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::write_restart(FILE *fp)
+void PairLennardMDF::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -295,7 +295,7 @@ void PairLJ_AB_MDF::write_restart(FILE *fp)
   proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::read_restart(FILE *fp)
+void PairLennardMDF::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
   allocate();
@@ -325,7 +325,7 @@ void PairLJ_AB_MDF::read_restart(FILE *fp)
   proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::write_restart_settings(FILE *fp)
+void PairLennardMDF::write_restart_settings(FILE *fp)
 {
   fwrite(&mix_flag,sizeof(int),1,fp);
 }
@@ -334,7 +334,7 @@ void PairLJ_AB_MDF::write_restart_settings(FILE *fp)
   proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::read_restart_settings(FILE *fp)
+void PairLennardMDF::read_restart_settings(FILE *fp)
 {
   int me = comm->me;
   if (me == 0) {
@@ -343,9 +343,32 @@ void PairLJ_AB_MDF::read_restart_settings(FILE *fp)
   MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLennardMDF::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g\n",i,aparm[i][i],bparm[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLennardMDF::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\n",
+              i,j,aparm[i][j],bparm[i][j],
+              cut_inner[i][j],cut[i][j]);
+}
+
 /* ---------------------------------------------------------------------- */
 
-double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype,
+double PairLennardMDF::single(int /*i*/, int /*j*/, int itype, int jtype,
                              double rsq,
                              double /*factor_coul*/, double factor_lj,
                              double &fforce)
@@ -379,7 +402,7 @@ double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype,
 
 /* ---------------------------------------------------------------------- */
 
-void *PairLJ_AB_MDF::extract(const char *str, int &dim)
+void *PairLennardMDF::extract(const char *str, int &dim)
 {
   dim = 2;
   if (strcmp(str,"a") == 0) return (void *) aparm;
diff --git a/src/USER-MISC/pair_lennard_mdf.h b/src/USER-MISC/pair_lennard_mdf.h
index c4ffc80cd6..19325429ea 100644
--- a/src/USER-MISC/pair_lennard_mdf.h
+++ b/src/USER-MISC/pair_lennard_mdf.h
@@ -13,21 +13,21 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(lennard/mdf,PairLJ_AB_MDF)
+PairStyle(lennard/mdf,PairLennardMDF)
 
 #else
 
-#ifndef LMP_PAIR_LJ_AB_MDF_H
-#define LMP_PAIR_LJ_AB_MDF_H
+#ifndef LMP_PAIR_LENNARD_MDF_H
+#define LMP_PAIR_LENNARD_MDF_H
 
 #include "pair.h"
 
 namespace LAMMPS_NS {
 
-class PairLJ_AB_MDF : public Pair {
+class PairLennardMDF : public Pair {
  public:
-  PairLJ_AB_MDF(class LAMMPS *);
-  virtual ~PairLJ_AB_MDF();
+  PairLennardMDF(class LAMMPS *);
+  virtual ~PairLennardMDF();
 
   virtual void compute(int, int);
   void settings(int, char **);
@@ -37,6 +37,8 @@ class PairLJ_AB_MDF : public Pair {
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
   double single(int, int, int, int, double, double, double, double &);
   void *extract(const char *, int &);
 

From 8c849c01042af124f6e9ced02b0c59e3084ddb6d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jul 2020 16:41:11 -0400
Subject: [PATCH 009/122] add test file for pair style lennard/mdf

---
 .../tests/mol-pair-lennard_mdf.yaml           | 98 +++++++++++++++++++
 1 file changed, 98 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-lennard_mdf.yaml

diff --git a/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml b/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml
new file mode 100644
index 0000000000..b75780b0dd
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml
@@ -0,0 +1,98 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Wed Jul 29 16:33:03 202
+epsilon: 1e-12
+prerequisites: ! |
+  atom full
+  pair lennard/mdf
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: lennard/mdf 6.5 8.0
+pair_coeff: ! |
+  1 1 4768.37158203125 19.53125
+  1 2 33.0002002739906 1.148916015625
+  1 3 5.189853515625 0.455625
+  1 4 22973.5604278016 42.87055906125
+  1 5 16088.5533432005 33.3863396081125
+  2 2 0.02 0.02
+  2 3 0.000633527040481567 0.0035595703125
+  2 4 294.233100455466 3.43064484
+  2 5 190.825740216415 2.57106933958137
+  3 3 4.8828125e-06 0.0003125
+  3 4 64.2866406820316 1.603579005625
+  3 5 40.0738145684046 1.17821800092827
+  4 4 92233.7203685478 85.89934592
+  4 5 66122.1953250058 67.6836765582081
+  5 5 47259.767027313 53.25022086
+extract: ! ""
+natoms: 29
+init_vdwl: 608.886826631407
+init_coul: 0
+init_stress: ! |2-
+   1.1501595532340364e+03  8.4498399931377435e+02  5.3493179978446233e+03  1.9073206631003094e+02 -5.4722256998409841e+02  1.0156265167829823e+03
+init_forces: ! |2
+    1  2.3205716248119748e-02  6.3247264498637448e-02  2.1672462155794558e-02
+    2  1.7785695953953416e-03 -7.6315016933434900e-03 -4.6061478106783514e-03
+    3 -4.1406742460531570e-01  1.2258759651106315e+01  8.1670672308967651e-01
+    4 -7.8008182923126306e+00  2.1840924328741669e+00 -5.5423718470808279e+00
+    5 -2.3448958816581258e+00 -3.6119309413434020e+00  1.1989013288137189e+01
+    6 -8.4697727821010929e+01  4.7621276470172569e+02  2.4211164926978136e+03
+    7  9.4748194695131090e+01 -4.8676182614583388e+02 -2.4287071008333546e+03
+    8  4.9606666544663384e-02 -1.0124796814431741e-02  1.3835454407135575e-01
+    9 -1.6809967270729500e-02  3.5972744846832404e-02 -1.2968408492055399e-02
+   10 -2.4105573261702638e+01  3.6527183553507951e+00  4.9234846276855730e+00
+   11 -2.3751168769689630e+00 -5.8599890200511693e+00 -9.6266392056711840e+00
+   12  1.3047829137810201e+01  1.0633938198160397e+01 -5.5774767421835652e+00
+   13  8.0988368446957661e+00 -3.2105917643495197e+00 -1.4830809680912457e-01
+   14 -3.3749468711004571e+00  6.8695786374183343e-01 -8.7545963681190226e+00
+   15 -2.3646583246060765e-01  8.4687094692750886e+00  3.0167535737694364e+00
+   16  6.5752851056702332e+02 -4.6624212405257379e+02 -1.7052693583177058e+03
+   17 -6.4811393234557943e+02  4.5153533332667661e+02  1.7215910357532148e+03
+   18 -4.8807845494765346e+01 -1.1659294194933142e+02  3.2038234181278256e+02
+   19 -1.5240940632714199e+02 -9.7505568105850458e+01 -1.8463595023086009e+02
+   20  2.0120268033653491e+02  2.1405935394782455e+02 -1.3571475384121879e+02
+   21 -7.1565703094766675e+01 -8.1616165466083061e+01  2.2589539403772019e+02
+   22 -1.0808844182470052e+02 -2.6193759294088157e+01 -1.6957909671801161e+02
+   23  1.7964459427251887e+02  1.0782106087332204e+02 -5.6305782597067136e+01
+   24  3.6598494828176882e+01 -2.1181268047122151e+02  1.1219379029487202e+02
+   25 -1.4851252725090720e+02  2.3908421355678481e+01 -1.2485228451502239e+02
+   26  1.1191159137780325e+02  1.8789793323484449e+02  1.2650378831856969e+01
+   27  5.1810451001013320e+01 -2.2705547076595019e+02  9.0849657423329731e+01
+   28 -1.8041305637741880e+02  7.7534084392714163e+01 -1.2206962099214840e+02
+   29  1.2861156093127474e+02  1.4952745646254431e+02  3.1215838791056235e+01
+run_vdwl: 50.3654325649429
+run_coul: 0
+run_stress: ! |2-
+   2.2423561746162852e+02  1.8098594165603637e+02  2.1569623398021386e+02  1.3394797998092836e+01  3.9054517513987342e+01  2.8220540925316602e+00
+run_forces: ! |2
+    1  2.5193442060142082e-02  6.6503690074336846e-02  2.3195488606834364e-02
+    2  1.6990317185901405e-03 -7.5241416216971215e-03 -4.2329822487542860e-03
+    3 -2.9651313197309257e+01  3.8961004256560656e+01  8.7342633734819000e+00
+    4 -6.7931766820287187e+00  1.7833923938384340e+00 -4.9653883805325965e+00
+    5 -1.9803775673778827e+00 -3.1575619396201331e+00  1.0226407688568608e+01
+    6  3.7335347254274360e+01 -3.3548029227617228e+01  4.2728620649582121e+00
+    7  5.3885823996002391e-01 -3.6860516589172940e+00 -1.8541743863999837e+01
+    8  2.1188759066213489e-01 -1.6034826817740044e-01  1.4748941975747917e-01
+    9  4.2041812212206186e-03  2.5616510758399658e-02  1.0124866713187072e-02
+   10 -3.0013601624712987e+01  1.1883479333075982e+01  7.0471148016459562e-01
+   11 -1.7562108882334935e+00 -4.4777752352252875e+00 -7.3302191435541939e+00
+   12  1.2125320419614738e+01  9.3509197422035442e+00 -6.4765758668976474e+00
+   13  7.2521194028897877e+00 -2.7588786914569869e+00 -1.0596601467524230e-01
+   14 -2.7645374261619211e+00  4.3936995953736563e-01 -7.1011869577865134e+00
+   15 -4.2463018691718912e-01  8.1059551844950661e+00  3.0762909509338234e+00
+   16  2.5762075721361111e+01 -2.9654182830717197e+01 -9.4768325928545813e+00
+   17 -9.8565754859910140e+00  6.8586808627860547e+00  2.6776650615004602e+01
+   18  5.0087996131666745e+00 -3.0217475716635818e+00  3.3916685446701315e+01
+   19 -1.9102793342926901e+01 -1.2206121773899412e+01 -2.4001193794775045e+01
+   20  1.4081623428739668e+01  1.5191603478437127e+01 -9.8844498964030443e+00
+   21 -9.9353060096612431e+00 -1.2018676998693389e+01  3.8870411683239908e+01
+   22 -1.8317805824924630e+01 -4.4399492899391237e+00 -2.9440598916903120e+01
+   23  2.8242473691942649e+01  1.6470775503137673e+01 -9.4179834333324095e+00
+   24  1.2420703214265618e+01 -3.6421044879421615e+01  2.3805698983947405e+01
+   25 -3.0028534150842702e+01  5.3814046923605190e+00 -2.5773190949900478e+01
+   26  1.7605153574106566e+01  3.1032680149080115e+01  1.9588405408040199e+00
+   27  3.4728623370095133e+00 -3.8995630560776561e+01  1.1703630996134580e+01
+   28 -2.5472381375549382e+01  1.1754688150327866e+01 -1.7174760736538509e+01
+   29  2.2008922619644508e+01  2.7247449161073781e+01  5.4670599313855304e+00
+...

From 2c3f9b111a4d3f78add249ec45f868edb99d8489 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 Jul 2020 21:36:24 -0400
Subject: [PATCH 010/122] whitespace cleanup: replace tabs and remove trailing
 blanks

---
 src/MC/fix_widom.h |  4 ++--
 src/balance.cpp    |  8 ++++----
 src/comm_tiled.cpp | 30 +++++++++++++++---------------
 3 files changed, 21 insertions(+), 21 deletions(-)

diff --git a/src/MC/fix_widom.h b/src/MC/fix_widom.h
index 8dd77df28c..05060e76ac 100644
--- a/src/MC/fix_widom.h
+++ b/src/MC/fix_widom.h
@@ -32,7 +32,7 @@ class FixWidom : public Fix {
   int setmask();
   void init();
   void pre_exchange();
-  
+
   void attempt_atomic_insertion();
   void attempt_molecule_insertion();
 
@@ -207,7 +207,7 @@ is on.
 
 E: Cannot use fix Widom in a 2d simulation
 
-Fix Widom is set up to run in 3d only. No 2d simulations with fix Widom 
+Fix Widom is set up to run in 3d only. No 2d simulations with fix Widom
 are allowed.
 
 E: Could not find fix Widom exclusion group ID
diff --git a/src/balance.cpp b/src/balance.cpp
index 8c1e7a4ed7..d6579e9199 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -573,8 +573,8 @@ int *Balance::bisection(int sortflag)
   int triclinic = domain->triclinic;
 
   double *boxlo,*boxhi,*prd;
-  
-  if (triclinic == 0) { 
+
+  if (triclinic == 0) {
     boxlo = domain->boxlo;
     boxhi = domain->boxhi;
     prd = domain->prd;
@@ -587,7 +587,7 @@ int *Balance::bisection(int sortflag)
   // shrink-wrap simulation box around atoms for input to RCB
   // leads to better-shaped sub-boxes when atoms are far from box boundaries
   // if triclinic, do this in lamda coords
-  
+
   double shrink[6],shrinkall[6];
 
   shrink[0] = boxhi[0]; shrink[1] = boxhi[1]; shrink[2] = boxhi[2];
@@ -597,7 +597,7 @@ int *Balance::bisection(int sortflag)
   int nlocal = atom->nlocal;
 
   if (triclinic) domain->x2lamda(nlocal);
-  
+
   for (int i = 0; i < nlocal; i++) {
     shrink[0] = MIN(shrink[0],x[i][0]);
     shrink[1] = MIN(shrink[1],x[i][1]);
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index de02823ec8..b7878ea86a 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -98,7 +98,7 @@ void CommTiled::init()
   Comm::init();
 
   nswap = 2 * domain->dimension;
-  
+
   int bufextra_old = bufextra;
   init_exchange();
   if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
@@ -192,7 +192,7 @@ void CommTiled::setup()
     cut = MIN(prd[0],prd[1]);
     if (dimension == 3) cut = MIN(cut,prd[2]);
     cut *= EPSILON*EPSILON;
-    cutghost[0] = cutghost[1] = cutghost[2] = cut; 
+    cutghost[0] = cutghost[1] = cutghost[2] = cut;
   }
 
   // setup forward/reverse communication
@@ -325,16 +325,16 @@ void CommTiled::setup()
           sbox[3] = MIN(oboxhi[0],hi1[0]);
           sbox[4] = MIN(oboxhi[1],hi1[1]);
           sbox[5] = MIN(oboxhi[2],hi1[2]);
-	  
+
         } else {
           pbc_flag[iswap][i] = 1;
           if (idir == 0) pbc[iswap][i][idim] = 1;
           else pbc[iswap][i][idim] = -1;
-	  if (triclinic) {
+          if (triclinic) {
             if (idim == 1) pbc[iswap][i][5] = pbc[iswap][i][idim];
             if (idim == 2) pbc[iswap][i][4] = pbc[iswap][i][3] = pbc[iswap][i][idim];
           }
-	  
+
           sbox[0] = MAX(oboxlo[0],lo2[0]);
           sbox[1] = MAX(oboxlo[1],lo2[1]);
           sbox[2] = MAX(oboxlo[2],lo2[2]);
@@ -346,7 +346,7 @@ void CommTiled::setup()
         if (idir == 0) {
           sbox[idim] = sublo[idim];
           if (i < noverlap1)
-	    sbox[3+idim] = MIN(sbox[3+idim]+cutghost[idim],subhi[idim]);
+            sbox[3+idim] = MIN(sbox[3+idim]+cutghost[idim],subhi[idim]);
           else sbox[3+idim] = MIN(sbox[3+idim]-prd[idim]+cutghost[idim],subhi[idim]);
         } else {
           if (i < noverlap1) sbox[idim] = MAX(sbox[idim]-cutghost[idim],sublo[idim]);
@@ -370,7 +370,7 @@ void CommTiled::setup()
     }
   }
 
-  
+
   // setup exchange communication = subset of forward/reverse comm procs
   // loop over dimensions
   // determine which procs I will exchange with in each dimension
@@ -717,10 +717,10 @@ void CommTiled::exchange()
           buf_send[nsend++] = proc;
           nsend += avec->pack_exchange(i,&buf_send[nsend]);
         } else {
-	  // DEBUG statment
-	  // error->warning(FLERR,"Losing atom in CommTiled::exchange() send, "
-	  // 		    "likely bad dynamics");
-	}
+          // DEBUG statment
+          // error->warning(FLERR,"Losing atom in CommTiled::exchange() send, "
+          //                "likely bad dynamics");
+        }
         avec->copy(nlocal-1,i,1);
         nlocal--;
       } else i++;
@@ -769,10 +769,10 @@ void CommTiled::exchange()
         if (value >= lo && value < hi) {
           m += avec->unpack_exchange(&buf_recv[m]);
           continue;
-	} else {
-	  // DEBUG statment
-	  // error->warning(FLERR,"Losing atom in CommTiled::exchange() recv");
-	}
+        } else {
+          // DEBUG statment
+          // error->warning(FLERR,"Losing atom in CommTiled::exchange() recv");
+        }
       }
       m += static_cast<int> (buf_recv[m]);
     }

From 36f4e6789ae54a92ee26e568a35ea0dd40b5048e Mon Sep 17 00:00:00 2001
From: abhishandy <abhishek.sandy@gmail.com>
Date: Thu, 30 Jul 2020 03:30:57 -0400
Subject: [PATCH 011/122] simple test for pair-born

---
 .../force-styles/tests/atomic-pair-born.yaml  | 89 +++++++++++++++++++
 1 file changed, 89 insertions(+)
 create mode 100644 unittest/force-styles/tests/atomic-pair-born.yaml

diff --git a/unittest/force-styles/tests/atomic-pair-born.yaml b/unittest/force-styles/tests/atomic-pair-born.yaml
new file mode 100644
index 0000000000..89c43d44e9
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-born.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Jul 30 03:30:06 202
+epsilon: 5e-13
+prerequisites: ! |
+  pair born
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.metal
+pair_style: born 8.0
+pair_coeff: ! |
+  * * 6.08 0.317 2.340 24.18 11.51
+extract: ! ""
+natoms: 32
+init_vdwl: 836.893711811487
+init_coul: 0
+init_stress: ! |2-
+   2.1907762159508770e+03  2.1533146615415390e+03  2.1384803888060319e+03  3.1458958046100697e+01 -5.2331768978302460e+00 -1.2410855173406260e+01
+init_forces: ! |2
+    1  6.1952278656609625e+00  1.6628887543469570e+01  2.3406241273969628e+00
+    2 -7.1498478250272974e+00 -1.9650729468423989e+01  1.3392331597463706e+01
+    3 -8.4302759991532952e+00  4.5935465074977714e+01 -1.1339628764311961e+01
+    4  6.6013347699419995e+00 -2.2770126898611998e+00 -1.4793531675390774e+01
+    5  8.8132464681297229e+00  3.2091565756514420e+01  1.0510805603350610e+01
+    6  1.0484038408463748e+01  9.4085458810652689e+00 -1.1561120732403498e+00
+    7 -1.4142880457618997e+01  2.1179702223374814e+01 -1.6277650983857441e+00
+    8 -1.6212550653790164e+01 -1.5776737518534750e+01  8.2546279217585035e+00
+    9  2.2842749772666266e+00 -1.5405998927734670e+01 -6.1169286615136649e+00
+   10 -5.6088561559285921e+00 -2.9980200955395699e+01 -2.8361114533155039e+01
+   11 -1.0796936404967482e+01 -1.4085775254255909e+01  1.0322820000470387e+01
+   12  4.9935473695250936e+00 -2.0508984017848242e+01 -3.9212800338387188e-01
+   13 -3.8342965060925644e+00  5.8453344255223003e+00 -1.1781310586322938e+01
+   14  1.2960559403161112e+01 -5.7879190752621907e+00  1.6324972340830911e+01
+   15 -7.5631698457336611e+00  7.5962132139231553e+00 -7.5008652746855180e+00
+   16  2.7227909176641056e+01 -2.2159697717922022e+01  9.0018115646343890e+00
+   17  9.6743623705665449e+00  3.1763667293227797e+01  1.7437438229370321e+00
+   18 -3.3175129754412701e+01 -5.7620879906320663e+00 -1.6758037406277673e+01
+   19 -3.4363169461589663e+01 -1.6361294228706516e+01  9.5257528857146188e+00
+   20  6.3606452908246656e+00  4.8320683138296658e+00 -7.1004418004298362e+00
+   21  3.7194448979025765e+01  1.0842684015015067e+01  3.9593216918575974e-01
+   22  4.0813085193467058e-01 -2.1849731691352865e+01 -1.5393240154689587e+00
+   23  9.0194539312342243e+00  2.7646519773287814e+01 -1.8893395925821068e+01
+   24  2.7633552340313585e+01  2.1176334996344043e+01  1.9050374400981202e+01
+   25  1.8215010599705714e+01  7.8343723407555865e-01 -1.1516192459397450e+01
+   26 -9.6728258529328315e+00 -3.3921248222992517e+01  2.9174727715069260e+01
+   27  1.0237099691004113e+01  1.1774417628369038e+00  9.0059613217903767e-01
+   28  5.7207612737003188e+00  1.2091973176094161e+01  1.6885831883966489e+01
+   29  8.0920152886696819e+00  2.3976025150348377e+01 -1.0543989422319544e+00
+   30 -1.2005631838887281e+01 -6.4092999695138637e+00 -1.9850411539058847e+01
+   31 -5.5566952298732328e+00 -2.8420402803389738e+01  1.7818115115845121e+01
+   32 -4.3603353069761802e+01 -1.4618745302080386e+01 -5.8614805227083417e+00
+run_vdwl: 808.581991307929
+run_coul: 0
+run_stress: ! |2-
+   2.1352577876164714e+03  2.1048336346087822e+03  2.0866093207888316e+03  1.6710708502154183e+01 -7.2805172515122214e+00 -5.1007546794256298e+00
+run_forces: ! |2
+    1  4.3996728759831116e+00  1.3617808952853350e+01  3.9365269387608910e+00
+    2 -5.8870109187129227e+00 -1.6653786974892565e+01  1.0458442718468866e+01
+    3 -2.5384607642764081e+00  2.7976453386304165e+01 -7.9538384346985778e+00
+    4  2.6011652570379979e+00  3.4444982822291809e-01 -1.4078044299688214e+01
+    5  6.2739400167978490e+00  2.3321353952206238e+01  9.8524679762955127e+00
+    6  9.7615972917437634e+00  9.8314066166309821e+00  9.1579317972042351e-01
+    7 -8.4994423410616129e+00  1.7133945132359301e+01 -2.1335415687539081e+00
+    8 -1.4401879593786829e+01 -1.0717410919398073e+01  6.2772265942246497e+00
+    9  2.4581092844990748e+00 -1.5139809581001368e+01 -6.0486224458444502e+00
+   10  5.7295535185278368e-01 -2.2473696014663325e+01 -1.8469640259236243e+01
+   11 -8.3438231201666824e+00 -1.1773385047512056e+01  8.0911869578298905e+00
+   12  5.6018202198927955e+00 -1.3190833667603776e+01  3.2425752936252150e-01
+   13 -5.1665403937031575e+00  3.8641569820964516e+00 -8.0278457568777704e+00
+   14  1.1059028830337486e+01 -3.5867141219142817e-01  8.3359673389637585e+00
+   15 -7.0225257033738311e+00  3.4315031664638429e+00 -5.9505539807290697e+00
+   16  1.5086691796848593e+01 -1.7105542466895855e+01  6.8923022058483863e+00
+   17  7.7552246185118392e+00  2.3712928096926632e+01 -1.1565629751691666e+00
+   18 -2.2415417000611026e+01 -5.6849910964810348e+00 -1.0167777125296530e+01
+   19 -2.2914820778853272e+01 -9.2271207471412673e+00  6.1677237945523231e+00
+   20  6.5866441066676380e+00  6.2266458578595580e+00 -6.7918108679194686e+00
+   21  2.5378769975471076e+01  6.5502175694342872e+00  2.7113928300966954e+00
+   22  1.4722121850540351e+00 -1.6174770388907241e+01 -3.6146790093186110e+00
+   23  3.9177677709068743e+00  1.6640247776368867e+01 -1.5217886244976798e+01
+   24  1.6292888686152281e+01  1.6539457853286358e+01  1.3246494291709737e+01
+   25  1.2399183978889422e+01  2.2450939828300065e+00 -8.4542270100046313e+00
+   26 -5.5487323330521612e+00 -2.0228255850187249e+01  1.8528693239502584e+01
+   27  7.5279483917695700e+00 -3.0072122179470506e+00  6.9304022265424459e-01
+   28 -3.8508457491974468e-01  9.5889969664907753e+00  1.3098728886480401e+01
+   29  5.7371217847825058e+00  1.5830079463104170e+01 -9.7700534543667272e-01
+   30 -7.4069396659644475e+00 -5.7323481111133043e+00 -1.2021778057070120e+01
+   31 -3.9192345419264893e+00 -2.1509286285601934e+01  1.3203747851309895e+01
+   32 -3.0432830692790130e+01 -7.8776248019003354e+00 -1.6701791747605144e+00
+...

From facb2f3c27ba3c1b185ffc60f88fe9807d65b46b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 Jul 2020 11:44:37 -0400
Subject: [PATCH 012/122] fix error in determining A/B parameters. outputs now
 match lj/mdf as expected.

---
 .../tests/mol-pair-lennard_mdf.yaml           | 149 +++++++++---------
 1 file changed, 75 insertions(+), 74 deletions(-)

diff --git a/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml b/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml
index b75780b0dd..caa4e04edc 100644
--- a/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml
+++ b/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Wed Jul 29 16:33:03 202
-epsilon: 1e-12
+date_generated: Thu Jul 30 11:43:01 202
+epsilon: 5e-14
 prerequisites: ! |
   atom full
   pair lennard/mdf
@@ -12,87 +12,88 @@ pair_style: lennard/mdf 6.5 8.0
 pair_coeff: ! |
   1 1 4768.37158203125 19.53125
   1 2 33.0002002739906 1.148916015625
-  1 3 5.189853515625 0.455625
-  1 4 22973.5604278016 42.87055906125
+  1 3 22973.5604278016 42.87055906125
+  1 4 16088.5533432005 33.3863396081125
   1 5 16088.5533432005 33.3863396081125
   2 2 0.02 0.02
-  2 3 0.000633527040481567 0.0035595703125
-  2 4 294.233100455466 3.43064484
+  2 3 294.233100455466 3.43064484
+  2 4 4.8828125e-06 0.0003125
   2 5 190.825740216415 2.57106933958137
-  3 3 4.8828125e-06 0.0003125
-  3 4 64.2866406820316 1.603579005625
-  3 5 40.0738145684046 1.17821800092827
-  4 4 92233.7203685478 85.89934592
-  4 5 66122.1953250058 67.6836765582081
+  3 3 92233.7203685478 85.89934592
+  3 4 66122.1953250058 67.6836765582081
+  3 5 66122.1953250058 67.6836765582081
+  4 4 47259.767027313 53.25022086
+  4 5 47259.767027313 53.25022086
   5 5 47259.767027313 53.25022086
-extract: ! ""
+extract: ! |
+  a 2
 natoms: 29
-init_vdwl: 608.886826631407
+init_vdwl: 749.238128769917
 init_coul: 0
 init_stress: ! |2-
-   1.1501595532340364e+03  8.4498399931377435e+02  5.3493179978446233e+03  1.9073206631003094e+02 -5.4722256998409841e+02  1.0156265167829823e+03
+   2.1793844857971999e+03  2.1988910807167222e+03  4.6653956464347129e+03 -7.5956623392527081e+02  2.4752218664716132e+01  6.6652254832700407e+02
 init_forces: ! |2
-    1  2.3205716248119748e-02  6.3247264498637448e-02  2.1672462155794558e-02
-    2  1.7785695953953416e-03 -7.6315016933434900e-03 -4.6061478106783514e-03
-    3 -4.1406742460531570e-01  1.2258759651106315e+01  8.1670672308967651e-01
-    4 -7.8008182923126306e+00  2.1840924328741669e+00 -5.5423718470808279e+00
-    5 -2.3448958816581258e+00 -3.6119309413434020e+00  1.1989013288137189e+01
-    6 -8.4697727821010929e+01  4.7621276470172569e+02  2.4211164926978136e+03
-    7  9.4748194695131090e+01 -4.8676182614583388e+02 -2.4287071008333546e+03
-    8  4.9606666544663384e-02 -1.0124796814431741e-02  1.3835454407135575e-01
-    9 -1.6809967270729500e-02  3.5972744846832404e-02 -1.2968408492055399e-02
-   10 -2.4105573261702638e+01  3.6527183553507951e+00  4.9234846276855730e+00
-   11 -2.3751168769689630e+00 -5.8599890200511693e+00 -9.6266392056711840e+00
-   12  1.3047829137810201e+01  1.0633938198160397e+01 -5.5774767421835652e+00
-   13  8.0988368446957661e+00 -3.2105917643495197e+00 -1.4830809680912457e-01
-   14 -3.3749468711004571e+00  6.8695786374183343e-01 -8.7545963681190226e+00
-   15 -2.3646583246060765e-01  8.4687094692750886e+00  3.0167535737694364e+00
-   16  6.5752851056702332e+02 -4.6624212405257379e+02 -1.7052693583177058e+03
-   17 -6.4811393234557943e+02  4.5153533332667661e+02  1.7215910357532148e+03
-   18 -4.8807845494765346e+01 -1.1659294194933142e+02  3.2038234181278256e+02
-   19 -1.5240940632714199e+02 -9.7505568105850458e+01 -1.8463595023086009e+02
-   20  2.0120268033653491e+02  2.1405935394782455e+02 -1.3571475384121879e+02
-   21 -7.1565703094766675e+01 -8.1616165466083061e+01  2.2589539403772019e+02
-   22 -1.0808844182470052e+02 -2.6193759294088157e+01 -1.6957909671801161e+02
-   23  1.7964459427251887e+02  1.0782106087332204e+02 -5.6305782597067136e+01
-   24  3.6598494828176882e+01 -2.1181268047122151e+02  1.1219379029487202e+02
-   25 -1.4851252725090720e+02  2.3908421355678481e+01 -1.2485228451502239e+02
-   26  1.1191159137780325e+02  1.8789793323484449e+02  1.2650378831856969e+01
-   27  5.1810451001013320e+01 -2.2705547076595019e+02  9.0849657423329731e+01
-   28 -1.8041305637741880e+02  7.7534084392714163e+01 -1.2206962099214840e+02
-   29  1.2861156093127474e+02  1.4952745646254431e+02  3.1215838791056235e+01
-run_vdwl: 50.3654325649429
+    1 -2.3333456445729308e+01  2.6994541715130174e+02  3.3272836403600138e+02
+    2  1.5828554631286457e+02  1.3025008843150334e+02 -1.8629682358090739e+02
+    3 -1.3528903744071818e+02 -3.8704313350789715e+02 -1.4568978426110166e+02
+    4 -7.8711102183152653e+00  2.1350433612475337e+00 -5.5954483189689057e+00
+    5 -2.5176757267276115e+00 -4.0521510680612840e+00  1.2152704057983788e+01
+    6 -8.3190657145323701e+02  9.6394157585967673e+02  1.1509101058588756e+03
+    7  5.8203391152120780e+01 -3.3609018510471799e+02 -1.7179623897115050e+03
+    8  1.4451392646293473e+02 -1.0927476052490431e+02  3.9990594285329564e+02
+    9  7.9156945404948118e+01  8.5273009664329706e+01  3.5032175683823232e+02
+   10  5.3118875274635047e+02 -6.1040990309251686e+02 -1.8355872279721592e+02
+   11 -2.3530151263226644e+00 -5.9077525030323867e+00 -9.6590611210259372e+00
+   12  1.7527040556419166e+01  1.0633031637151417e+01 -7.9253531066396325e+00
+   13  8.0986456357509482e+00 -3.2098047359651849e+00 -1.4896595191878603e-01
+   14 -3.3852718245345126e+00  6.8637005694452435e-01 -8.7507089611400559e+00
+   15 -2.0454759617429094e-01  8.4846189340026168e+00  3.0131599324912615e+00
+   16  4.6326331422454814e+02 -3.3087729037420274e+02 -1.1893030196750653e+03
+   17 -4.5334322511776759e+02  3.1554322933650400e+02  1.2058421140909506e+03
+   18 -1.8856205920908232e-02 -3.3657380846641591e-02  3.1345559228195895e-02
+   19  3.2119183384465589e-04 -2.4442950403900178e-04  1.7531402321548882e-03
+   20 -9.9797590977484174e-04 -1.0244014514626872e-03  3.9741350958193128e-04
+   21 -7.1566239135890754e+01 -8.1615637646874490e+01  2.2589575706544480e+02
+   22 -1.0808841110845918e+02 -2.6193795811011739e+01 -1.6957912582510812e+02
+   23  1.7964463249215564e+02  1.0782103141601063e+02 -5.6305809828670455e+01
+   24  3.6591395075232896e+01 -2.1181605371471514e+02  1.1218279667490484e+02
+   25 -1.4851496073494792e+02  2.3907129094414373e+01 -1.2485640713592730e+02
+   26  1.1191134635354324e+02  1.8789782100385878e+02  1.2650134235513654e+01
+   27  5.1810629413951034e+01 -2.2705426061698427e+02  9.0848881987846823e+01
+   28 -1.8041314536249808e+02  7.7534100857114538e+01 -1.2206963127965679e+02
+   29  1.2861063445049953e+02  1.4952718810862598e+02  3.1216037810340779e+01
+run_vdwl: 146.142938771306
 run_coul: 0
 run_stress: ! |2-
-   2.2423561746162852e+02  1.8098594165603637e+02  2.1569623398021386e+02  1.3394797998092836e+01  3.9054517513987342e+01  2.8220540925316602e+00
+   6.2607827422370826e+02  6.7185771646959927e+02  4.8484269825432062e+02 -3.1994971119380659e+02 -2.8453599030981216e+01  1.2292331223237372e+02
 run_forces: ! |2
-    1  2.5193442060142082e-02  6.6503690074336846e-02  2.3195488606834364e-02
-    2  1.6990317185901405e-03 -7.5241416216971215e-03 -4.2329822487542860e-03
-    3 -2.9651313197309257e+01  3.8961004256560656e+01  8.7342633734819000e+00
-    4 -6.7931766820287187e+00  1.7833923938384340e+00 -4.9653883805325965e+00
-    5 -1.9803775673778827e+00 -3.1575619396201331e+00  1.0226407688568608e+01
-    6  3.7335347254274360e+01 -3.3548029227617228e+01  4.2728620649582121e+00
-    7  5.3885823996002391e-01 -3.6860516589172940e+00 -1.8541743863999837e+01
-    8  2.1188759066213489e-01 -1.6034826817740044e-01  1.4748941975747917e-01
-    9  4.2041812212206186e-03  2.5616510758399658e-02  1.0124866713187072e-02
-   10 -3.0013601624712987e+01  1.1883479333075982e+01  7.0471148016459562e-01
-   11 -1.7562108882334935e+00 -4.4777752352252875e+00 -7.3302191435541939e+00
-   12  1.2125320419614738e+01  9.3509197422035442e+00 -6.4765758668976474e+00
-   13  7.2521194028897877e+00 -2.7588786914569869e+00 -1.0596601467524230e-01
-   14 -2.7645374261619211e+00  4.3936995953736563e-01 -7.1011869577865134e+00
-   15 -4.2463018691718912e-01  8.1059551844950661e+00  3.0762909509338234e+00
-   16  2.5762075721361111e+01 -2.9654182830717197e+01 -9.4768325928545813e+00
-   17 -9.8565754859910140e+00  6.8586808627860547e+00  2.6776650615004602e+01
-   18  5.0087996131666745e+00 -3.0217475716635818e+00  3.3916685446701315e+01
-   19 -1.9102793342926901e+01 -1.2206121773899412e+01 -2.4001193794775045e+01
-   20  1.4081623428739668e+01  1.5191603478437127e+01 -9.8844498964030443e+00
-   21 -9.9353060096612431e+00 -1.2018676998693389e+01  3.8870411683239908e+01
-   22 -1.8317805824924630e+01 -4.4399492899391237e+00 -2.9440598916903120e+01
-   23  2.8242473691942649e+01  1.6470775503137673e+01 -9.4179834333324095e+00
-   24  1.2420703214265618e+01 -3.6421044879421615e+01  2.3805698983947405e+01
-   25 -3.0028534150842702e+01  5.3814046923605190e+00 -2.5773190949900478e+01
-   26  1.7605153574106566e+01  3.1032680149080115e+01  1.9588405408040199e+00
-   27  3.4728623370095133e+00 -3.8995630560776561e+01  1.1703630996134580e+01
-   28 -2.5472381375549382e+01  1.1754688150327866e+01 -1.7174760736538509e+01
-   29  2.2008922619644508e+01  2.7247449161073781e+01  5.4670599313855304e+00
+    1  1.2964000396689146e+01  8.0892267678816864e+01  6.0323237031964297e+01
+    2  1.8550219067108042e+01  1.4016234288534708e+01 -2.2757514465613156e+01
+    3 -2.4823731194481803e+02  1.0508770689878342e+02  8.6172340602494984e+01
+    4 -8.6006937785047128e+00  3.1744103796518282e+00 -6.2092116768831902e+00
+    5 -1.7308376426194816e+00 -2.5575752575563615e+00  1.0273464022561958e+01
+    6  1.1683409017502134e+02 -9.8726850559552091e+01 -1.4208744781635963e+02
+    7  3.8041358692158358e+00 -1.0705007215066624e+01 -4.2399446322832375e+01
+    8 -1.9935799766053112e+01  1.9886787977710259e+01  5.5348128888062327e+01
+    9  1.1205806049421172e+01  1.3198926774269228e+01  4.9879830296866828e+01
+   10  6.4812479379225579e+01 -7.6374990958105826e+01 -7.5660080738756506e+01
+   11 -6.2988692484756150e+00 -8.0952467316475403e+00 -1.6391401801081937e+01
+   12  1.4369329449673979e+01  1.2193215509952948e+01 -8.2527090649331516e+00
+   13  7.3377104327473912e+00 -2.7954976458396401e+00 -1.0299311972585752e-01
+   14 -2.7952420267096518e+00  4.3889411992317034e-01 -7.1100894724883545e+00
+   15 -3.9779622065865505e-01  8.1106030137207288e+00  3.0711098878236167e+00
+   16  5.2787474086118777e+01 -6.7733534176990759e+01  1.5088298239601448e+01
+   17 -1.4633177660642183e+01  1.0014392510695107e+01  4.0799972741104774e+01
+   18 -1.8058839496734813e-02 -3.1846480759107010e-02  2.9996583084227670e-02
+   19  2.5788523138616643e-04 -2.4689081230698301e-04  1.6839267797863844e-03
+   20 -8.8284959462040197e-04 -9.1548924391997993e-04  3.8796476197999974e-04
+   21 -9.9361952309492949e+00 -1.2017775020353746e+01  3.8871115643964693e+01
+   22 -1.8317763935337126e+01 -4.4399886451888442e+00 -2.9440610409402939e+01
+   23  2.8242484527873138e+01  1.6470730701095345e+01 -9.4179941582837472e+00
+   24  1.2413262420490618e+01 -3.6423612222048455e+01  2.3794298924499856e+01
+   25 -3.0031415092604043e+01  5.3796434394870465e+00 -2.5778439006629586e+01
+   26  1.7604732980064579e+01  3.1032191967689151e+01  1.9586447754505298e+00
+   27  3.4727551332751974e+00 -3.8994887375138603e+01  1.1702853254878343e+01
+   28 -2.5472489346144421e+01  1.1754711219486996e+01 -1.7174787246988220e+01
+   29  2.2007795730451438e+01  2.7247258188486931e+01  5.4673625160789685e+00
 ...

From 1ae785132c976f8d80ea7b0241951cb863c693e7 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Thu, 30 Jul 2020 12:08:15 -0400
Subject: [PATCH 013/122] Add codecov.yml

---
 .github/codecov.yml | 23 +++++++++++++++++++++++
 1 file changed, 23 insertions(+)
 create mode 100644 .github/codecov.yml

diff --git a/.github/codecov.yml b/.github/codecov.yml
new file mode 100644
index 0000000000..0ca22a0185
--- /dev/null
+++ b/.github/codecov.yml
@@ -0,0 +1,23 @@
+comment: false
+coverage:
+  notify:
+    slack:
+      default:
+        url: "secret:HWZbvgtc6OD7F3v3PfrK3/rzCJvScbh69Fi1CkLwuHK0+wIBIHVR+Q5i7q6F9Ln4OChbiRGtYAEUUsT8/jmBu4qDpIi8mx746codc0z/Z3aafLd24pBrCEPLvdCfIZxqPnw3TuUgGhwmMDZf0+thg8YNUr/MbOZ7Li2L6+ZbYuA="
+        threshold: 10%
+        only_pulls: false
+        branches:
+          - "master"
+        flags:
+          - "unit"
+        paths:
+          - "src"
+  status:
+    project:
+        default:
+            branches:
+              - "master"
+            paths:
+              - "src"
+            informational: true
+    patch: off

From 763fa426cf227da9af5db99b3112cb1359c7a3cc Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Thu, 30 Jul 2020 12:21:40 -0400
Subject: [PATCH 014/122] Enable patch status

---
 .github/codecov.yml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/.github/codecov.yml b/.github/codecov.yml
index 0ca22a0185..9808bfac83 100644
--- a/.github/codecov.yml
+++ b/.github/codecov.yml
@@ -20,4 +20,3 @@ coverage:
             paths:
               - "src"
             informational: true
-    patch: off

From 45af603c04120e63cda548a17e402ce9c2197898 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Thu, 30 Jul 2020 12:26:55 -0400
Subject: [PATCH 015/122] Make patch informational too

---
 .github/codecov.yml | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/.github/codecov.yml b/.github/codecov.yml
index 9808bfac83..4645f52f7f 100644
--- a/.github/codecov.yml
+++ b/.github/codecov.yml
@@ -20,3 +20,10 @@ coverage:
             paths:
               - "src"
             informational: true
+    patch:
+        default:
+            branches:
+              - "master"
+            paths:
+              - "src"
+            informational: true

From 814e2e9aaf5f7e4250a121094aa6276b0a05c65e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 Jul 2020 23:41:24 -0400
Subject: [PATCH 016/122] turn off optimization for Clang compilers when
 compiling atom style tester

---
 unittest/formats/test_atom_styles.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index 8e10fa0253..630ff1ba7f 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -33,6 +33,8 @@
 #if !defined(_FORTIFY_SOURCE) || (_FORTIFY_SOURCE == 0)
 #if defined(__INTEL_COMPILER)
 #define _do_nothing
+#elif defined(__clang__)
+#pragma clang optimize off
 #elif defined(__GNUC__)
 #if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 9))
 #pragma GCC optimize("no-var-tracking-assignments", "O0")

From 8cb63194aac94d5e56830f282573448f7caad74c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 Jul 2020 23:42:03 -0400
Subject: [PATCH 017/122] optimize utils::strmatch() by using const string
 reference

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

diff --git a/src/utils.cpp b/src/utils.cpp
index 4efa35a8d1..7e1229dc0f 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -82,7 +82,7 @@ using namespace LAMMPS_NS;
  *  even with char * type variables.
  *  Example: utils::strmatch(text, std::string("^") + charptr)
  */
-bool utils::strmatch(std::string text, std::string pattern)
+bool utils::strmatch(const std::string &text, const std::string &pattern)
 {
   const int pos = re_match(text.c_str(),pattern.c_str());
   return (pos >= 0);
diff --git a/src/utils.h b/src/utils.h
index abaa87ca5f..91001c0fb0 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -35,7 +35,7 @@ namespace LAMMPS_NS {
      *  \param pattern the search pattern, which may contain regexp markers
      *  \return true if the pattern matches, false if not
      */
-    bool strmatch(std::string text, std::string pattern);
+    bool strmatch(const std::string &text, const std::string &pattern);
 
     /** \brief Send message to screen and logfile, if available
      *
@@ -148,7 +148,7 @@ namespace LAMMPS_NS {
      * \param line string that should be trimmed
      * \return new string without comment (string)
      */
-    std::string trim_comment(const std::string & line);
+    std::string trim_comment(const std::string &line);
 
     /**
      * \brief Count words in string

From 1f1263645ea4f4599d2de69fbd2dd9a8fc6b243e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 31 Jul 2020 11:03:26 -0400
Subject: [PATCH 018/122] Document warning about short communication cutoff vs.
 bond length based estimate

---
 doc/src/Errors_warnings.rst | 18 ++++++++++++++++++
 src/comm.h                  | 16 ++++++++++++++++
 2 files changed, 34 insertions(+)

diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst
index ceccc0b74c..306c9b7b31 100644
--- a/doc/src/Errors_warnings.rst
+++ b/doc/src/Errors_warnings.rst
@@ -118,6 +118,24 @@ Doc page with :doc:`ERROR messages <Errors_messages>`
    incorrect periodic images of atoms in interaction lists.  To avoid, either use
    :doc:`pair style zero <pair_zero>` with a suitable cutoff or use :doc:`comm_modify cutoff <comm_modify>`.
 
+*Communication cutoff is shorter than a bond length based estimate. This may lead to errors.*
+
+   Since LAMMPS stores topology data with individual atoms, all atoms
+   comprising a bond, angle, dihedral or improper must be present on any
+   sub-domain that "owns" the atom with the information, either as a
+   local or a ghost atom. The communication cutoff is what determines up
+   to what distance from a sub-domain boundary ghost atoms are created.
+   The communication cutoff is by default the largest non-bonded cutoff
+   plus the neighbor skin distance, but for short or non-bonded cutoffs
+   and/or long bonds, this may not be sufficient. This warning indicates
+   that there is an increased risk of a simulation stopping unexpectedly
+   because of Bond/Angle/Dihedral/Improper atoms missing.  It can be
+   silenced by manually setting the communication cutoff via
+   :doc:`comm_modify cutoff <comm_modify>`.  However, since the
+   heuristic used to determine the estimate is not always accurate, it
+   is not changed automatically and the warning may be ignored depending
+   on the specific system being simulated.
+
 *Communication cutoff is too small for SNAP micro load balancing, increased to %lf*
    Self-explanatory.
 
diff --git a/src/comm.h b/src/comm.h
index d308a26367..1743436e22 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -253,6 +253,22 @@ be generated and LAMMPS may lose atoms or use incorrect periodic images of atoms
 interaction lists.  To avoid, either define pair style zero with a suitable cutoff
 or use comm_modify cutoff.
 
+W: Communication cutoff is shorter than a bond length based estimate. This may lead to errors.
+
+Since LAMMPS stores topology data with individual atoms, all atoms comprising
+a bond, angle, dihedral or improper must be present on any sub-domain that
+"owns" the atom with the information, either as a local or a ghost atom. The
+communication cutoff is what determines up to what distance from a sub-domain
+boundary ghost atoms are created.  The communication cutoff is by default the
+largest non-bonded cutoff plus the neighbor skin distance, but for short or
+non-bonded cutoffs and/or long bonds, this may not be sufficient. This warning
+indicates that there is an increased risk of a simulation stopping unexpectedly
+because of Bond/Angle/Dihedral/Improper atoms missing.  It can be silenced by
+manually setting the communication cutoff via comm_modify cutoff.  However,
+since the heuristic used to determine the estimate is not always accurate, it
+is not changed automatically and the warning may be ignored depending on the
+specific system being simulated.
+
 UNDOCUMENTED
 
 U: OMP_NUM_THREADS environment is not set.

From 729cc81f31f6d5b1bd0e7884de9bd8c6c5de9738 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 31 Jul 2020 22:16:06 -0400
Subject: [PATCH 019/122] make more use of utils::logmesg()

---
 src/balance.cpp        |  2 +-
 src/change_box.cpp     |  2 +-
 src/delete_atoms.cpp   |  3 +--
 src/delete_bonds.cpp   |  5 ++---
 src/displace_atoms.cpp |  3 ++-
 src/read_dump.cpp      |  5 ++---
 src/read_restart.cpp   |  9 ++++-----
 src/replicate.cpp      | 25 +++++++++++++------------
 src/set.cpp            |  4 ++--
 src/write_data.cpp     |  3 +--
 src/write_restart.cpp  |  3 +--
 11 files changed, 30 insertions(+), 34 deletions(-)

diff --git a/src/balance.cpp b/src/balance.cpp
index d6579e9199..49cd6ecad5 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -113,7 +113,7 @@ void Balance::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR,"Balance command before simulation box is defined");
 
-  if (me == 0 && screen) fprintf(screen,"Balancing ...\n");
+  if (me == 0) utils::logmesg(lmp,"Balancing ...\n");
 
   // parse required arguments
 
diff --git a/src/change_box.cpp b/src/change_box.cpp
index f50ba23db4..ff7658a01f 100644
--- a/src/change_box.cpp
+++ b/src/change_box.cpp
@@ -49,7 +49,7 @@ void ChangeBox::command(int narg, char **arg)
     error->all(FLERR,"Change_box command before simulation box is defined");
   if (narg < 2) error->all(FLERR,"Illegal change_box command");
 
-  if (comm->me == 0 && screen) fprintf(screen,"Changing box ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Changing box ...\n");
 
   // group
 
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index ba8940de95..03d5d2f65d 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -282,8 +282,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
   int group1bit = group->bitmask[igroup1];
   int group2bit = group->bitmask[igroup2];
 
-  if (comm->me == 0 && screen)
-    fprintf(screen,"System init for delete_atoms ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"System init for delete_atoms ...\n");
 
   // request a full neighbor list for use by this command
 
diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp
index 99c0f1b951..7b9260bc52 100644
--- a/src/delete_bonds.cpp
+++ b/src/delete_bonds.cpp
@@ -51,11 +51,10 @@ void DeleteBonds::command(int narg, char **arg)
   // init entire system since comm->borders is done
   // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
 
-  if (comm->me == 0 && screen)
-    fprintf(screen,"System init for delete_bonds ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"System init for delete_bonds ...\n");
   lmp->init();
 
-  if (comm->me == 0 && screen) fprintf(screen,"Deleting bonds ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Deleting bonds ...\n");
 
   // identify group
 
diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp
index 748adca811..82b7bf9492 100644
--- a/src/displace_atoms.cpp
+++ b/src/displace_atoms.cpp
@@ -34,6 +34,7 @@
 #include "math_extra.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 #include "fmt/format.h"
 
 using namespace LAMMPS_NS;
@@ -68,7 +69,7 @@ void DisplaceAtoms::command(int narg, char **arg)
     error->all(FLERR,"Cannot displace_atoms after "
                "reading restart file with per-atom info");
 
-  if (comm->me == 0 && screen) fprintf(screen,"Displacing atoms ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Displacing atoms ...\n");
 
   // group and style
 
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 0426323a21..f47eda3262 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -120,7 +120,7 @@ void ReadDump::command(int narg, char **arg)
 
   // find the snapshot and read/bcast/process header info
 
-  if (me == 0 && screen) fprintf(screen,"Scanning dump file ...\n");
+  if (me == 0) utils::logmesg(lmp,"Scanning dump file ...\n");
 
   bigint ntimestep = seek(nstep,1);
   if (ntimestep < 0)
@@ -135,8 +135,7 @@ void ReadDump::command(int narg, char **arg)
 
   // read in the snapshot and reset system
 
-  if (me == 0 && screen)
-    fprintf(screen,"Reading snapshot from dump file ...\n");
+  if (me == 0) utils::logmesg(lmp,"Reading snapshot from dump file ...\n");
 
   bigint natoms_prev = atom->natoms;
   atoms();
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 3bbae596d1..157992bce3 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -103,7 +103,7 @@ void ReadRestart::command(int narg, char **arg)
   // open single restart file or base file for multiproc case
 
   if (me == 0) {
-    if (screen) fprintf(screen,"Reading restart file ...\n");
+    utils::logmesg(lmp,"Reading restart file ...\n");
     std::string hfile = file;
     if (multiproc) {
       hfile.replace(hfile.find("%"),1,"base");
@@ -620,10 +620,9 @@ void ReadRestart::header()
 
     if (flag == VERSION) {
       char *version = read_string();
-      if (me == 0) {
-        if (screen) fprintf(screen,"  restart file = %s, LAMMPS = %s\n",
-                            version,universe->version);
-      }
+      if (me == 0)
+        utils::logmesg(lmp,fmt::format("  restart file = {}, LAMMPS = {}\n",
+                                       version,universe->version));
       delete [] version;
 
       // we have no forward compatibility, thus exit with error
diff --git a/src/replicate.cpp b/src/replicate.cpp
index 51ef75c37b..a9c0dbf7b3 100644
--- a/src/replicate.cpp
+++ b/src/replicate.cpp
@@ -48,7 +48,7 @@ void Replicate::command(int narg, char **arg)
   int me = comm->me;
   int nprocs = comm->nprocs;
 
-  if (me == 0 && screen) fprintf(screen,"Replicating atoms ...\n");
+  if (me == 0) utils::logmesg(lmp,"Replicating atoms ...\n");
 
   // nrep = total # of replications
 
@@ -349,12 +349,14 @@ void Replicate::command(int narg, char **arg)
     int size_buf_all = 0;
     MPI_Allreduce(&n, &size_buf_all, 1, MPI_INT, MPI_SUM, world);
 
-    if (me == 0 && screen) {
-      fmt::print(screen,"  bounding box image = ({} {} {}) to ({} {} {})\n",
-              _imagelo[0],_imagelo[1],_imagelo[2],
-              _imagehi[0],_imagehi[1],_imagehi[2]);
-      fmt::print(screen,"  bounding box extra memory = {:.2f} MB\n",
-              (double)size_buf_all*sizeof(double)/1024/1024);
+    if (me == 0) {
+      auto mesg = fmt::format("  bounding box image = ({:.8} {:.8} {:.8}) "
+                              "to ({:.8} {:.8} {:.8})\n",
+                              _imagelo[0],_imagelo[1],_imagelo[2],
+                              _imagehi[0],_imagehi[1],_imagehi[2]);
+      mesg += fmt::format("  bounding box extra memory = {:.2f} MB\n",
+                          (double)size_buf_all*sizeof(double)/1024/1024);
+      utils::logmesg(lmp,mesg);
     }
 
     // rnk offsets
@@ -632,11 +634,10 @@ void Replicate::command(int narg, char **arg)
     int sum = 0;
     MPI_Reduce(&num_replicas_added, &sum, 1, MPI_INT, MPI_SUM, 0, world);
     double avg = (double) sum / nprocs;
-    if (me == 0 && screen)
-      fprintf(screen,"  average # of replicas added to proc = %.2f "
-              "out of %i (%.2f %%)\n",
-              avg,nx*ny*nz,avg/(nx*ny*nz)*100.0);
-
+    if (me == 0)
+      utils::logmesg(lmp,fmt::format("  average # of replicas added to proc ="
+                                     " {:.2f} out of {} ({:.2f}%)\n",
+                                     avg,nx*ny*nz,avg/(nx*ny*nz)*100.0));
   } else {
 
     for (int iproc = 0; iproc < nprocs; iproc++) {
diff --git a/src/set.cpp b/src/set.cpp
index 8527f93df7..01176f68c0 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -82,7 +82,7 @@ void Set::command(int narg, char **arg)
   // loop over keyword/value pairs
   // call appropriate routine to reset attributes
 
-  if (comm->me == 0 && screen) fprintf(screen,"Setting atom values ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Setting atom values ...\n");
 
   int allcount,origarg;
 
@@ -1264,7 +1264,7 @@ void Set::topology(int keyword)
   // init entire system since comm->exchange is done
   // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
 
-  if (comm->me == 0 && screen) fprintf(screen,"  system init for set ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"  system init for set ...\n");
   lmp->init();
 
   if (domain->triclinic) domain->x2lamda(atom->nlocal);
diff --git a/src/write_data.cpp b/src/write_data.cpp
index 1ec24a99cd..511552cf69 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -105,8 +105,7 @@ void WriteData::command(int narg, char **arg)
   //     e.g. pair hybrid coeffs, dpd ghost-atom velocity setting
 
   if (noinit == 0) {
-    if (comm->me == 0 && screen)
-      fputs("System init for write_data ...\n",screen);
+    if (comm->me == 0) utils::logmesg(lmp,"System init for write_data ...\n");
     lmp->init();
 
     // move atoms to new processors before writing file
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index 9129126aae..062add3b3c 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -87,8 +87,7 @@ void WriteRestart::command(int narg, char **arg)
   // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
 
   if (noinit == 0) {
-    if (comm->me == 0 && screen)
-      fprintf(screen,"System init for write_restart ...\n");
+    if (comm->me == 0) utils::logmesg(lmp,"System init for write_restart ...\n");
     lmp->init();
 
     // move atoms to new processors before writing file

From 896a08883b1354cc4f623b72c039ae0160824a54 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 00:12:51 -0400
Subject: [PATCH 020/122] add a custom python script to check the completeness
 of tests inputs

---
 unittest/force-styles/CMakeLists.txt |  17 +++
 unittest/force-styles/check_tests.py | 218 +++++++++++++++++++++++++++
 2 files changed, 235 insertions(+)
 create mode 100755 unittest/force-styles/check_tests.py

diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt
index 14a53f4e3e..104d37b861 100644
--- a/unittest/force-styles/CMakeLists.txt
+++ b/unittest/force-styles/CMakeLists.txt
@@ -5,6 +5,23 @@ if(NOT YAML_FOUND)
   return()
 endif()
 
+if(CMAKE_VERSION VERSION_LESS 3.12)
+  # adjust so we find Python 3 versions before Python 2 on old systems with old CMake
+  set(Python_ADDITIONAL_VERSIONS 3.8 3.7 3.6 3.5)
+  find_package(PythonInterp) # Deprecated since version 3.12
+  if(PYTHONINTERP_FOUND)
+    set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
+  endif()
+else()
+  find_package(Python COMPONENTS Interpreter)
+endif()
+if (Python_EXECUTABLE)
+  add_custom_target(check-tests
+    ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/check_tests.py
+    -s ${LAMMPS_SOURCE_DIR} -t ${CMAKE_CURRENT_SOURCE_DIR}/tests
+    COMMENT "Check completeness of force style tests")
+endif()
+
 set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
 add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
 target_compile_definitions(style_tests PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
diff --git a/unittest/force-styles/check_tests.py b/unittest/force-styles/check_tests.py
new file mode 100755
index 0000000000..26519a3eca
--- /dev/null
+++ b/unittest/force-styles/check_tests.py
@@ -0,0 +1,218 @@
+#!/usr/bin/env python3
+
+from __future__ import print_function
+from glob import glob
+from argparse import ArgumentParser
+import os, re, sys
+
+parser = ArgumentParser(prog='check_tests.py',
+                        description="Check force tests for completeness")
+
+parser.add_argument("-v", "--verbose",
+                    action='store_const',
+                    const=True, default=False,
+                    help="Enable verbose output")
+
+parser.add_argument("-t", "--tests",
+                    help="Path to LAMMPS test YAML format input files")
+parser.add_argument("-s", "--src",
+                    help="Path to LAMMPS sources")
+
+args = parser.parse_args()
+verbose = args.verbose
+src = args.src
+tests = args.tests
+
+if not src:
+  src = os.path.join('.','..','..','src')
+
+if not tests:
+  tests = os.path.join(src,'..','unittest','force-styles','tests')
+
+try:
+  src = os.path.abspath(os.path.expanduser(src))
+  tests = os.path.abspath(os.path.expanduser(tests))
+except:
+  parser.print_help()
+  sys.exit(1)
+
+if not os.path.isdir(src):
+    sys.exit("LAMMPS source path %s does not exist" % src)
+
+if not os.path.isdir(tests):
+    sys.exit("LAMMPS test inputs path %s does not exist" % tests)
+
+headers = glob(os.path.join(src, '*', '*.h'))
+headers += glob(os.path.join(src, '*.h'))
+
+angle = {}
+bond = {}
+compute = {}
+dihedral = {}
+dump = {}
+fix = {}
+improper = {}
+kspace = {}
+pair = {}
+total = 0
+
+upper = re.compile("[A-Z]+")
+gpu = re.compile("(.+)/gpu$")
+intel = re.compile("(.+)/intel$")
+kokkos = re.compile("(.+)/kk$")
+kokkos_skip = re.compile("(.+)/kk/(host|device)$")
+omp = re.compile("(.+)/omp$")
+opt = re.compile("(.+)/opt$")
+removed = re.compile("(.*)Deprecated$")
+
+def register_style(list,style,info):
+    if style in list.keys():
+        list[style]['gpu'] += info['gpu']
+        list[style]['intel'] += info['intel']
+        list[style]['kokkos'] += info['kokkos']
+        list[style]['omp'] += info['omp']
+        list[style]['opt'] += info['opt']
+        list[style]['removed'] += info['removed']
+    else:
+        list[style] = info
+
+def add_suffix(list,style):
+    suffix = ""
+    if list[style]['gpu']:
+        suffix += 'g'
+    if list[style]['intel']:
+        suffix += 'i'
+    if list[style]['kokkos']:
+        suffix += 'k'
+    if list[style]['omp']:
+        suffix += 'o'
+    if list[style]['opt']:
+        suffix += 't'
+    if suffix:
+        return style + ' (' + suffix + ')'
+    else:
+        return style
+
+def check_style(file,dir,pattern,list,name,suffix=False,skip=()):
+    f = os.path.join(dir, file)
+    fp = open(f)
+    text = fp.read()
+    fp.close()
+    matches = re.findall(pattern,text,re.MULTILINE)
+    counter = 0
+    for c in list.keys():
+        # known undocumented aliases we need to skip
+        if c in skip: continue
+        s = c
+        if suffix: s = add_suffix(list,c)
+        if not s in matches:
+            if not list[c]['removed']:
+                print("%s style entry %s" % (name,s),
+                      "is missing or incomplete in %s" % file)
+                counter += 1
+    return counter
+
+print("Parsing style names from C++ tree in: ",src)
+
+for h in headers:
+    if verbose: print("Checking ", h)
+    fp = open(h)
+    text = fp.read()
+    fp.close()
+    matches = re.findall("(.+)Style\((.+),(.+)\)",text,re.MULTILINE)
+    for m in matches:
+
+        # skip over internal styles w/o explicit documentation
+        style = m[1]
+        total += 1
+        if upper.match(style):
+            continue
+
+        # detect, process, and flag suffix styles:
+        info = { 'kokkos':  0, 'gpu':     0, 'intel':   0, \
+                 'omp':     0, 'opt':     0, 'removed': 0 }
+        suffix = kokkos_skip.match(style)
+        if suffix:
+            continue
+        suffix = gpu.match(style)
+        if suffix:
+            style = suffix.groups()[0]
+            info['gpu'] = 1
+        suffix = intel.match(style)
+        if suffix:
+            style = suffix.groups()[0]
+            info['intel'] = 1
+        suffix = kokkos.match(style)
+        if suffix:
+            style = suffix.groups()[0]
+            info['kokkos'] = 1
+        suffix = omp.match(style)
+        if suffix:
+            style = suffix.groups()[0]
+            info['omp'] = 1
+        suffix = opt.match(style)
+        if suffix:
+            style = suffix.groups()[0]
+            info['opt'] = 1
+        deprecated = removed.match(m[2])
+        if deprecated:
+            info['removed'] = 1
+
+        # register style and suffix flags
+        if m[0] == 'Angle':
+            register_style(angle,style,info)
+        elif m[0] == 'Bond':
+            register_style(bond,style,info)
+        elif m[0] == 'Dihedral':
+            register_style(dihedral,style,info)
+        elif m[0] == 'Improper':
+            register_style(improper,style,info)
+        elif m[0] == 'KSpace':
+            register_style(kspace,style,info)
+        elif m[0] == 'Pair':
+            register_style(pair,style,info)
+
+
+counter = 0
+
+def check_tests(name,list,yaml,search,skip=()):
+    num = 0
+    yaml_files = glob(os.path.join(tests, yaml))
+    styles = []
+    missing = []
+    for y in yaml_files:
+        if verbose: print("Checking: ",y)
+        fp = open(y)
+        text = fp.read()
+        fp.close()
+        matches = re.findall(search,text,re.MULTILINE)
+        for m in matches:
+            styles.append(m)
+    for s in list.keys():
+        # known undocumented aliases we need to skip
+        if s in skip: continue
+        if not s in styles:
+            if not list[s]['removed']:
+                if verbose: print("No test for %s style %s" % (name,s))
+                num += 1
+                missing.append(s)
+    total = len(list)
+    print("\nTests for %s styles: %d of %d" % (name,total - num, total))
+    print("No tests for: ", missing)
+    return num
+
+counter += check_tests('pair',pair,'*-pair-*.yaml',
+                       '.*pair_style:\s*(\S+).*',skip=('meam','lj/sf'))
+counter += check_tests('bond',bond,'bond-*.yaml',
+                       '.*bond_style:\s*(\S+).*')
+counter += check_tests('angle',angle,'angle-*.yaml',
+                       '.*angle_style:\s*(\S+).*')
+counter += check_tests('dihedral',dihedral,'dihedral-*.yaml',
+                       '.*dihedral_style:\s*(\S+).*')
+counter += check_tests('improper',improper,'improper-*.yaml',
+                       '.*improper_style:\s*(\S+).*')
+counter += check_tests('kspace',kspace,'kspace-*.yaml',
+                       '.*kspace_style\s*(\S+).*')
+
+total = len(pair)+len(bond)+len(angle)+len(dihedral)+len(improper)+len(kspace)
+print("\nTotal tests missing: %d of %d" % (total - counter, total))

From 90028a3c71053a794ddada922f913e7b003ed439 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 00:43:41 -0400
Subject: [PATCH 021/122] properly handle hybrid styles when checking for
 missing tests

---
 unittest/force-styles/check_tests.py | 24 +++++++++++++++---------
 1 file changed, 15 insertions(+), 9 deletions(-)

diff --git a/unittest/force-styles/check_tests.py b/unittest/force-styles/check_tests.py
index 26519a3eca..c65d075a4c 100755
--- a/unittest/force-styles/check_tests.py
+++ b/unittest/force-styles/check_tests.py
@@ -187,7 +187,12 @@ def check_tests(name,list,yaml,search,skip=()):
         fp.close()
         matches = re.findall(search,text,re.MULTILINE)
         for m in matches:
-            styles.append(m)
+            if m[1] == 'hybrid' or m[1] == 'hybrid/overlay':
+                for s in m[0].split():
+                    if s in list.keys():
+                        styles.append(s)
+            else:
+                styles.append(m[1])
     for s in list.keys():
         # known undocumented aliases we need to skip
         if s in skip: continue
@@ -197,22 +202,23 @@ def check_tests(name,list,yaml,search,skip=()):
                 num += 1
                 missing.append(s)
     total = len(list)
-    print("\nTests for %s styles: %d of %d" % (name,total - num, total))
+    print("\nTests available for %s styles: %d of %d"
+          % (name,total - num, total))
     print("No tests for: ", missing)
     return num
 
 counter += check_tests('pair',pair,'*-pair-*.yaml',
-                       '.*pair_style:\s*(\S+).*',skip=('meam','lj/sf'))
+                       '.*pair_style:\s*((\S+).*)?',skip=('meam','lj/sf'))
 counter += check_tests('bond',bond,'bond-*.yaml',
-                       '.*bond_style:\s*(\S+).*')
+                       '.*bond_style:\s*((\S+).*)?')
 counter += check_tests('angle',angle,'angle-*.yaml',
-                       '.*angle_style:\s*(\S+).*')
+                       '.*angle_style:\s*((\S+).*)?')
 counter += check_tests('dihedral',dihedral,'dihedral-*.yaml',
-                       '.*dihedral_style:\s*(\S+).*')
+                       '.*dihedral_style:\s*((\S+).*)?')
 counter += check_tests('improper',improper,'improper-*.yaml',
-                       '.*improper_style:\s*(\S+).*')
+                       '.*improper_style:\s*((\S+).*)?')
 counter += check_tests('kspace',kspace,'kspace-*.yaml',
-                       '.*kspace_style\s*(\S+).*')
+                       '.*kspace_style\s*((\S+).*)?')
 
 total = len(pair)+len(bond)+len(angle)+len(dihedral)+len(improper)+len(kspace)
-print("\nTotal tests missing: %d of %d" % (total - counter, total))
+print("\nTotal tests missing: %d of %d" % (counter, total))

From 8eb84229bd8164104607110e57f1984570f78f86 Mon Sep 17 00:00:00 2001
From: abhishandy <abhishek.sandy@gmail.com>
Date: Mon, 3 Aug 2020 05:59:44 -0400
Subject: [PATCH 022/122] passing tests for born-coul, gauss and yukawa

---
 .../tests/mol-pair-born_coul_dsf.yaml         | 98 +++++++++++++++++++
 .../tests/mol-pair-born_coul_wolf.yaml        | 98 +++++++++++++++++++
 .../force-styles/tests/mol-pair-gauss.yaml    | 91 +++++++++++++++++
 .../force-styles/tests/mol-pair-yukawa.yaml   | 89 +++++++++++++++++
 4 files changed, 376 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-gauss.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-yukawa.yaml

diff --git a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
new file mode 100644
index 0000000000..bdb35df831
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
@@ -0,0 +1,98 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 16:17:46 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair born/coul/dsf
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: born/coul/dsf 0.25 8.0
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+extract: ! ""
+natoms: 29
+init_vdwl: 225.01325775005
+init_coul: -116.262182085427
+init_stress: ! |2-
+   4.6548476353031594e+02  4.5051121181207020e+02  7.8830780607527242e+02 -1.0070292272125850e+02  3.7932502866866969e+01  1.0553864562325985e+02
+init_forces: ! |2
+    1 -4.4641074718374796e+00  6.5654664922425383e+01  8.4289201975265982e+01
+    2  4.0311842353028624e+01  3.0257535401299727e+01 -4.9096930370239420e+01
+    3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
+    4 -5.4326075691646452e+00  1.4750070332641836e+00 -4.1453377417337594e+00
+    5 -2.1840552105120996e+00 -2.0820945236498694e+00  7.8504362907775436e+00
+    6 -1.3458475468447563e+02  1.4573608496561206e+02  1.3350063946264041e+02
+    7  3.1172252284802044e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
+    8  7.7977506904524754e+00 -8.5382231680036949e+00  6.6109004772120187e+01
+    9  1.9941491302607346e+01  1.3989277582182677e+01  8.2015176223230995e+01
+   10  9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
+   11 -2.4897126629767046e+00 -2.8321358843182951e+00 -7.0356961622427345e+00
+   12  1.4309767269332680e+01  5.0245809380075501e+00 -3.2735260664726580e+00
+   13  5.5540753662653000e+00 -2.2023993732628737e+00 -3.0618787941595627e-01
+   14 -3.4645291929560251e+00  9.0208906948568557e-01 -6.1598725549849496e+00
+   15  1.6497973196839805e-01  5.7610138437210674e+00  1.0388423002469940e+00
+   16  7.5198550890136460e+01 -5.8250369682046070e+01 -1.7473483250665458e+02
+   17 -7.2047911016472369e+01  5.3986247830551847e+01  1.8071845329505265e+02
+   18  5.4865434693949500e-01  5.4795093909080101e+00 -8.4742180617754297e+00
+   19  1.9220633751034331e+00 -1.0885665726844067e+00  5.9236082764536580e+00
+   20 -2.9954564482234325e+00 -4.2803216032204601e+00  4.4747365104553127e+00
+   21 -1.6525887219216475e+01 -1.6791180321860896e+01  5.2088959037553678e+01
+   22 -2.7794558712527092e+01 -7.9035624631990213e+00 -4.0215539211939507e+01
+   23  4.3840858038837126e+01  2.5199748035048120e+01 -1.1304867969464665e+01
+   24  9.7024935924746742e+00 -4.6652912712429462e+01  2.5828050400755373e+01
+   25 -3.8034229076586556e+01  3.3184478584168566e+00 -3.1022383460045887e+01
+   26  2.7759257897664870e+01  4.3090577628647004e+01  4.5508599095678770e+00
+   27  9.4540809516248068e+00 -5.0442863407123852e+01  1.9202978230103980e+01
+   28 -4.2634181882990454e+01  1.5556514661238053e+01 -2.8124333709589369e+01
+   29  3.3595845049033741e+01  3.4856379135410293e+01  8.9087361003241199e+00
+run_vdwl: 158.434782247931
+run_coul: -114.493744545081
+run_stress: ! |2-
+   3.6457599858106323e+02  3.5447775569312563e+02  5.1484466370895007e+02 -9.2184537777848647e+01  3.3327026119667003e+01  7.7318576297238295e+01
+run_forces: ! |2
+    1  3.3128565928816736e+00  5.4462232338907675e+01  5.7819825620081382e+01
+    2  2.4741711089801676e+01  1.7215897652018715e+01 -3.0619730806082021e+01
+    3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
+    4 -5.2186950995461077e+00  1.5388493910159622e+00 -4.0518642704153489e+00
+    5 -1.9740472219907386e+00 -1.6710869413430212e+00  7.2060846542775732e+00
+    6 -9.7531884089785336e+01  9.9793556580413593e+01  5.2098481038771901e+01
+    7  4.1240901037470978e+00 -2.6627630139738919e+01 -1.3429437375227437e+02
+    8  4.0961464557336393e+00 -1.6859216412227742e+00  5.7786048678057334e+01
+    9  1.3898962563226151e+01  6.1784815300352385e+00  5.3698406201380600e+01
+   10  6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382065e+01
+   11 -2.6886774410153995e+00 -2.5516346181388614e+00 -6.9603326359120121e+00
+   12  1.3657116374147838e+01  5.0998174536259011e+00 -3.8311422196898803e+00
+   13  5.2106464538019850e+00 -1.9694276886777915e+00 -3.1806000271177143e-01
+   14 -3.2502839177058052e+00  7.6870953022794242e-01 -5.2552653229769204e+00
+   15  2.5381417765419339e-03  5.5670489097503530e+00  1.0731442832077982e+00
+   16  4.7451100017037810e+01 -4.0685593584410093e+01 -9.5760224948203970e+01
+   17 -4.3207417432057618e+01  3.4918390165235508e+01  1.0330298136883876e+02
+   18 -7.8633626956610705e-02  5.1621863754062458e+00 -7.8408453675787255e+00
+   19  2.3491071350704815e+00 -8.8427683425379833e-01  5.9940920406682379e+00
+   20 -2.9045058075719248e+00 -4.1696098186895840e+00  3.9210010976007874e+00
+   21 -1.1670443819074521e+01 -1.0138720509131051e+01  3.5558210752504820e+01
+   22 -1.9698153723974421e+01 -6.0607216096940499e+00 -2.7508478755382473e+01
+   23  3.0835222734122727e+01  1.6748088264051564e+01 -7.4052523774694459e+00
+   24  9.4619363908432437e+00 -3.3810430721396280e+01  2.0200434023345363e+01
+   25 -3.0551295230862227e+01  1.9603242823861462e+00 -2.4994048576690659e+01
+   26  2.0444751175621061e+01  3.1599870621201820e+01  4.0782746097595677e+00
+   27  6.0377133407499386e+00 -3.4167133913114682e+01  1.2057831650379896e+01
+   28 -2.9188933983003132e+01  1.0118794842901607e+01 -1.8843451954617606e+01
+   29  2.3619323491389739e+01  2.4015398350159305e+01  6.7599228374505618e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
new file mode 100644
index 0000000000..7d419e2da2
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
@@ -0,0 +1,98 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 16:19:43 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair born/coul/wolf
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: born/coul/wolf 0.25 8.0
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+extract: ! ""
+natoms: 29
+init_vdwl: 225.01325775005
+init_coul: -115.714526063965
+init_stress: ! |2-
+   4.6548476353031594e+02  4.5051121181207009e+02  7.8830780607527208e+02 -1.0070292272125866e+02  3.7932502866866926e+01  1.0553864562325973e+02
+init_forces: ! |2
+    1 -4.4641074718374725e+00  6.5654664922425383e+01  8.4289201975265982e+01
+    2  4.0311842353028624e+01  3.0257535401299727e+01 -4.9096930370239420e+01
+    3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
+    4 -5.4326075691646443e+00  1.4750070332641836e+00 -4.1453377417337585e+00
+    5 -2.1840552105120996e+00 -2.0820945236498694e+00  7.8504362907775436e+00
+    6 -1.3458475468447566e+02  1.4573608496561206e+02  1.3350063946264041e+02
+    7  3.1172252284802022e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
+    8  7.7977506904524718e+00 -8.5382231680036949e+00  6.6109004772120187e+01
+    9  1.9941491302607346e+01  1.3989277582182677e+01  8.2015176223230995e+01
+   10  9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
+   11 -2.4897126629767046e+00 -2.8321358843182929e+00 -7.0356961622427328e+00
+   12  1.4309767269332688e+01  5.0245809380075492e+00 -3.2735260664726571e+00
+   13  5.5540753662652982e+00 -2.2023993732628724e+00 -3.0618787941595543e-01
+   14 -3.4645291929560260e+00  9.0208906948568501e-01 -6.1598725549849505e+00
+   15  1.6497973196839799e-01  5.7610138437210665e+00  1.0388423002469944e+00
+   16  7.5198550890136474e+01 -5.8250369682046085e+01 -1.7473483250665461e+02
+   17 -7.2047911016472383e+01  5.3986247830551854e+01  1.8071845329505268e+02
+   18  5.4865434693948656e-01  5.4795093909080039e+00 -8.4742180617754261e+00
+   19  1.9220633751034335e+00 -1.0885665726844067e+00  5.9236082764536597e+00
+   20 -2.9954564482234232e+00 -4.2803216032204512e+00  4.4747365104553065e+00
+   21 -1.6525887219216504e+01 -1.6791180321860907e+01  5.2088959037553671e+01
+   22 -2.7794558712527085e+01 -7.9035624631990204e+00 -4.0215539211939493e+01
+   23  4.3840858038837148e+01  2.5199748035048131e+01 -1.1304867969464670e+01
+   24  9.7024935924746885e+00 -4.6652912712429405e+01  2.5828050400755362e+01
+   25 -3.8034229076586527e+01  3.3184478584168597e+00 -3.1022383460045873e+01
+   26  2.7759257897664831e+01  4.3090577628646948e+01  4.5508599095678690e+00
+   27  9.4540809516248174e+00 -5.0442863407123866e+01  1.9202978230103987e+01
+   28 -4.2634181882990461e+01  1.5556514661238062e+01 -2.8124333709589376e+01
+   29  3.3595845049033741e+01  3.4856379135410300e+01  8.9087361003241199e+00
+run_vdwl: 158.434782247931
+run_coul: -113.929272955805
+run_stress: ! |2-
+   3.6457599858106312e+02  3.5447775569312563e+02  5.1484466370894995e+02 -9.2184537777848604e+01  3.3327026119666925e+01  7.7318576297238266e+01
+run_forces: ! |2
+    1  3.3128565928816602e+00  5.4462232338907683e+01  5.7819825620081396e+01
+    2  2.4741711089801687e+01  1.7215897652018725e+01 -3.0619730806082039e+01
+    3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
+    4 -5.2186950995461059e+00  1.5388493910159626e+00 -4.0518642704153480e+00
+    5 -1.9740472219907386e+00 -1.6710869413430216e+00  7.2060846542775741e+00
+    6 -9.7531884089785308e+01  9.9793556580413565e+01  5.2098481038771922e+01
+    7  4.1240901037471023e+00 -2.6627630139738915e+01 -1.3429437375227437e+02
+    8  4.0961464557336074e+00 -1.6859216412227553e+00  5.7786048678057305e+01
+    9  1.3898962563226151e+01  6.1784815300352349e+00  5.3698406201380600e+01
+   10  6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382061e+01
+   11 -2.6886774410154004e+00 -2.5516346181388627e+00 -6.9603326359120139e+00
+   12  1.3657116374147842e+01  5.0998174536259020e+00 -3.8311422196898794e+00
+   13  5.2106464538019859e+00 -1.9694276886777924e+00 -3.1806000271177137e-01
+   14 -3.2502839177058052e+00  7.6870953022794208e-01 -5.2552653229769231e+00
+   15  2.5381417765427787e-03  5.5670489097503548e+00  1.0731442832077978e+00
+   16  4.7451100017037810e+01 -4.0685593584410100e+01 -9.5760224948203970e+01
+   17 -4.3207417432057618e+01  3.4918390165235508e+01  1.0330298136883876e+02
+   18 -7.8633626956627622e-02  5.1621863754062316e+00 -7.8408453675787255e+00
+   19  2.3491071350704971e+00 -8.8427683425378700e-01  5.9940920406682503e+00
+   20 -2.9045058075719230e+00 -4.1696098186895822e+00  3.9210010976007812e+00
+   21 -1.1670443819074549e+01 -1.0138720509131064e+01  3.5558210752504799e+01
+   22 -1.9698153723974411e+01 -6.0607216096940473e+00 -2.7508478755382452e+01
+   23  3.0835222734122745e+01  1.6748088264051574e+01 -7.4052523774694468e+00
+   24  9.4619363908432472e+00 -3.3810430721396251e+01  2.0200434023345355e+01
+   25 -3.0551295230862216e+01  1.9603242823861455e+00 -2.4994048576690645e+01
+   26  2.0444751175621047e+01  3.1599870621201791e+01  4.0782746097595632e+00
+   27  6.0377133407499528e+00 -3.4167133913114654e+01  1.2057831650379898e+01
+   28 -2.9188933983003132e+01  1.0118794842901602e+01 -1.8843451954617603e+01
+   29  2.3619323491389729e+01  2.4015398350159284e+01  6.7599228374505591e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-gauss.yaml b/unittest/force-styles/tests/mol-pair-gauss.yaml
new file mode 100644
index 0000000000..b5e69bcfaa
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-gauss.yaml
@@ -0,0 +1,91 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 20:26:38 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair gauss
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix geometric
+input_file: in.fourmol
+pair_style: gauss 8.0
+pair_coeff: ! |
+  1 1 0.02  0.176
+  2 2 0.005 1.1
+  2 4 0.005 4.4
+  3 3 0.02  0.107421875
+  4 4 0.015 0.114464099895942
+  5 5 0.015 0.114464099895942
+extract: ! |
+  a 2
+natoms: 29
+init_vdwl: -0.386420923215596
+init_coul: 0
+init_stress: ! |-
+  -2.2163698035273618e-01 -2.4625537112111151e-01 -2.1305188258578470e-01  6.1866130132872003e-02  6.6571531323592207e-03  2.4462489698253043e-02
+init_forces: ! |2
+    1  6.6420790881819135e-03 -2.2656352315504419e-02 -1.1151371492916272e-02
+    2 -4.2811279269361156e-03 -6.1319457093740913e-03  3.5655172207420469e-03
+    3  1.4122450625899436e-02 -6.4669361374405238e-03 -3.4547856578885819e-03
+    4  9.2022857012287029e-03 -9.6636513433784451e-04  5.6358203169252627e-03
+    5  4.8130601322131554e-03  3.8754733051119977e-03 -9.5295063547545852e-03
+    6  1.1694684866979214e-02 -1.1545676479204194e-04  8.9573160065516636e-03
+    7  9.2903486979032928e-03  2.0412909476071818e-03  2.0895988031881762e-02
+    8  8.2241496648224888e-03  3.2282787725485093e-03 -5.5984923599097887e-03
+    9 -9.1025802092398352e-04 -2.9695228458060277e-03 -1.1310732844631449e-02
+   10 -3.3216915418810807e-03  1.5165769941583293e-02 -1.2109299141022656e-03
+   11  2.8660819158744734e-03  8.4275110632676224e-03  9.5049639732687780e-03
+   12 -2.2598101552834836e-02 -4.9601916039375389e-03  8.4003031140324341e-03
+   13 -9.4516726881566388e-03  1.4305285400726016e-03  1.5058333996407797e-03
+   14 -3.4864885985541323e-04 -1.8689531090578431e-03  1.0873765307790662e-02
+   15 -4.3507528925587919e-03 -9.8039134533324957e-03 -1.2974821049077257e-03
+   16 -1.1020969725836332e-02  1.9784791088106480e-02 -1.1275809663597147e-02
+   17 -3.3419871860029715e-03  8.2289097839403427e-03 -1.8738857919511739e-02
+   18 -4.3521806872305014e-03 -7.8656826681131678e-03  6.5687503046006051e-03
+   19  9.2492265214090606e-04  7.1711662533072390e-04  5.6458533331792311e-04
+   20 -1.0085043451939246e-03 -9.3005491274762285e-04  5.0547579022850204e-05
+   21 -1.1667863590836469e-03  4.2902548011202451e-03 -2.0499762074924696e-03
+   22  3.1557118123179237e-03  9.5184863190457439e-04  3.9782856889301653e-03
+   23 -4.4281270696133268e-03 -2.5346995221498434e-03  7.5785922268409691e-04
+   24 -3.0622009464357529e-03  1.9851728054262412e-03 -6.5546361368900791e-03
+   25  3.7063223755402488e-03 -2.7523325480129519e-04  2.6231087574901247e-03
+   26 -2.9538296443943910e-03 -4.1309366766066275e-03 -6.6793595531402768e-04
+   27  1.3703266730383692e-03  6.2247400367154799e-03 -2.6349027873549895e-03
+   28  4.1766990025931270e-03 -1.2043760854333907e-03  2.6647558305012602e-03
+   29 -3.5922837617955406e-03 -3.4710661493005325e-03 -1.0719806881093012e-03
+run_vdwl: -0.385719521571276
+run_coul: 0
+run_stress: ! |-
+  -2.2127965562428206e-01 -2.4542254865102489e-01 -2.1311997533750865e-01  6.1590688961780077e-02  6.4710641726297407e-03  2.3860454991976896e-02
+run_forces: ! |2
+    1  6.6339333601653496e-03 -2.2524710536472679e-02 -1.1066345716895123e-02
+    2 -4.2961292258735032e-03 -6.1061479512316179e-03  3.4551164581031772e-03
+    3  1.4098065137618113e-02 -6.5678509183120749e-03 -3.4500687443776165e-03
+    4  9.1297675704199062e-03 -9.2076983650763843e-04  5.6840784353467486e-03
+    5  4.8219769409920893e-03  3.8775965045406420e-03 -9.4999301521243983e-03
+    6  1.1609395172886160e-02 -1.6632611491897907e-04  8.8250864738019970e-03
+    7  9.2908574507960771e-03  2.0985971946703226e-03  2.0875679703349952e-02
+    8  8.2759269711901937e-03  3.2662972774544475e-03 -5.5734651879111030e-03
+    9 -8.6095270639503178e-04 -2.9570902523862082e-03 -1.1304425504033978e-02
+   10 -3.3641016068010651e-03  1.5129181364746619e-02 -1.1518357751169970e-03
+   11  2.8587329807512056e-03  8.3847827232913473e-03  9.4470919859432449e-03
+   12 -2.2597109016745633e-02 -4.9138934453695823e-03  8.5228034828072150e-03
+   13 -9.3773477120218055e-03  1.3383307270982115e-03  1.4498073944369861e-03
+   14 -3.2078148525200705e-04 -1.7694120286299623e-03  1.0809373712305968e-02
+   15 -4.3466909449344617e-03 -9.8479849482436283e-03 -1.3508873267368364e-03
+   16 -1.0974266662518333e-02  1.9734995902988880e-02 -1.1223816880544343e-02
+   17 -3.3460215145044428e-03  8.1754449563126684e-03 -1.8717672604331326e-02
+   18 -4.4353904552827620e-03 -7.9518043425390473e-03  6.6190908651599786e-03
+   19  8.6941905763071418e-04  6.7650975132080727e-04  5.6027618284191876e-04
+   20 -8.7479291857212624e-04 -8.1183654654835304e-04  2.8482497810329193e-05
+   21 -1.1799787391022290e-03  4.1795656349224598e-03 -1.9487781014492240e-03
+   22  3.1900249662174147e-03  9.9110559625285627e-04  3.9154102410000361e-03
+   23 -4.4537086142730992e-03 -2.4503511342288857e-03  7.2603134815082612e-04
+   24 -3.0597697342257743e-03  1.8858645847803469e-03 -6.4766291832782374e-03
+   25  3.7186580773971665e-03 -1.6137182737049823e-04  2.6515841867995930e-03
+   26 -2.9661843277505790e-03 -4.1377685212392670e-03 -7.6528608606584066e-04
+   27  1.3269926264425885e-03  6.2138292007353785e-03 -2.5379560415173348e-03
+   28  4.2062291078341146e-03 -1.1839109861043232e-03  2.6401605387391131e-03
+   29 -3.5767537560882274e-03 -3.4808720290122512e-03 -1.1429762022147198e-03
+...
diff --git a/unittest/force-styles/tests/mol-pair-yukawa.yaml b/unittest/force-styles/tests/mol-pair-yukawa.yaml
new file mode 100644
index 0000000000..bbb754afab
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-yukawa.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 18:01:12 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair yukawa
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: yukawa 2.0 8.0
+pair_coeff: ! |
+  1 1 100.0
+  2 2   1.0
+  2 4   0.2
+  3 3 350.0
+  4 4 250.0
+  5 5 250.0
+extract: ! ""
+natoms: 29
+init_vdwl: 12.1140092545333
+init_coul: 0
+init_stress: ! |2-
+   1.5340283897676171e+01  1.5286756739439106e+01  2.0087158519042458e+01 -4.8365264950233238e+00  1.3285673835968570e+00 -4.5678403668669543e-01
+init_forces: ! |2
+    1  2.3869404989361082e-01  2.4974819612535493e+00  1.4483647655555152e+00
+    2  4.3730528059976720e-01  4.1898104214730286e-01 -4.8664683716446089e-01
+    3 -1.3109224137058761e+00 -1.3274920047212022e+00 -3.6931436509951809e-01
+    4 -3.4346983861500635e-01  2.2942122345247163e-02 -2.3551452546509499e-01
+    5 -1.8012880393025041e-01 -2.3749729580708490e-01  4.0400600035542561e-01
+    6 -2.1639702900477360e+00  1.8980939399760934e+00  1.2714184627324070e+00
+    7 -1.0936062933595951e+00 -3.0636657995642624e-01 -5.2960940290204492e+00
+    8 -3.8827955221479316e-01  3.1426728532389085e-02  2.8394041351918178e+00
+    9  1.5368263344978775e-01  2.1865490459365688e-01  8.8769541289220777e-01
+   10  1.3588450860519290e+00 -2.2806966159856401e+00 -8.1908045358117432e-01
+   11 -8.6499858141495717e-02 -2.9777398558638407e-01 -3.5092929329928163e-01
+   12  1.9044005469032417e+00  4.0834439156564895e-01 -6.5603032625832958e-01
+   13  3.3024716927088377e-01 -8.6615464001991826e-02 -2.9586981498950473e-02
+   14 -1.7682143171145703e-02  4.8159764902001065e-02 -3.9838676151917851e-01
+   15  1.7475186441612350e-01  3.8040978212159116e-01  5.4401174874445610e-02
+   16  1.5901172590935342e+00 -1.6594600995387174e+00 -2.0356076765439166e+00
+   17 -7.4058571445730048e-01  1.2831409932683097e-01  3.8350153767982564e+00
+   18  8.8747566236698133e-02  1.4330079958611378e-01 -9.6006094654911278e-02
+   19 -1.4234238386076048e-02 -9.0631458107939978e-03 -1.3174253552297375e-02
+   20  1.6425234257211201e-02  1.5552452664103624e-02 -1.5423196983825205e-03
+   21 -1.7755994496717462e-01 -2.5448522901203424e-01  6.6811268477306107e-01
+   22 -3.4551156678873390e-01 -8.7289767571394880e-02 -5.2760313654039959e-01
+   23  5.3935430069767432e-01  3.2087311244015737e-01 -1.5937976712249299e-01
+   24  1.7128322642385302e-01 -6.0775234175455051e-01  3.9943742593156972e-01
+   25 -4.6938148762176046e-01  7.5551014829863247e-02 -3.8064722986340110e-01
+   26  3.3714308699883677e-01  5.5247445857621902e-01  4.3854186832049238e-02
+   27  9.4797146110160047e-02 -6.8646247310384589e-01  2.4639304651374588e-01
+   28 -5.1616210292097298e-01  2.1221625027252755e-01 -3.4651058440874610e-01
+   29  4.1219979792460537e-01  4.6817817771676995e-01  1.0395196284048441e-01
+run_vdwl: 12.0568557171451
+run_coul: 0
+run_stress: ! |2-
+   1.5330000071826197e+01  1.5239894051288136e+01  1.9897262789051808e+01 -4.7587838511570570e+00  1.3293139763213948e+00 -3.6500487827547595e-01
+run_forces: ! |2
+    1  2.4975440071812444e-01  2.4792701761727871e+00  1.4325644398779867e+00
+    2  4.3722176194250578e-01  4.2270920801895068e-01 -4.7047803648254372e-01
+    3 -1.3217795113851245e+00 -1.3237236534495787e+00 -3.7619349309100752e-01
+    4 -3.3441758497253044e-01  2.1746063589894216e-02 -2.3341724720843662e-01
+    5 -1.7902515320967879e-01 -2.3570567001146420e-01  4.0022831379592089e-01
+    6 -2.1131663779213752e+00  1.8738175513340289e+00  1.2185758983803003e+00
+    7 -1.0832597573629019e+00 -3.1214009378381086e-01 -5.1703647184513262e+00
+    8 -4.5689695827862370e-01  7.2729060242302149e-02  2.7897946190178557e+00
+    9  1.5181644796517385e-01  2.1252275080244398e-01  8.8106700117376502e-01
+   10  1.3826246193191662e+00 -2.2989979235807922e+00 -8.2945828121334308e-01
+   11 -8.4017809589640072e-02 -2.8842393883530787e-01 -3.3758871339567337e-01
+   12  1.8849845925556798e+00  4.0051218037170749e-01 -6.6606866421666999e-01
+   13  3.2520800533491434e-01 -8.1065392330917391e-02 -2.7689170375300241e-02
+   14 -1.7055234529525065e-02  4.3269029062384674e-02 -3.8697701850574379e-01
+   15  1.7869578995751320e-01  3.8596685663725833e-01  5.7300850943067409e-02
+   16  1.5804080557913573e+00 -1.6610668419278056e+00 -2.0542271263536747e+00
+   17 -7.3877483193751703e-01  1.4523777955675660e-01  3.8371392727298597e+00
+   18  8.9747195983243683e-02  1.4449283346224664e-01 -9.6968621917516526e-02
+   19 -1.3253521272585549e-02 -8.3094669208279397e-03 -1.3050917979350433e-02
+   20  1.4949572105708266e-02  1.4324580084895622e-02 -1.4930986692723782e-03
+   21 -1.8461121263224514e-01 -2.4356169781155593e-01  6.6889447440320360e-01
+   22 -3.5912054426479384e-01 -9.6623282650012576e-02 -5.3028367804642962e-01
+   23  5.6011812529580063e-01  3.1907494235924094e-01 -1.5756674673910209e-01
+   24  1.9136147522334027e-01 -6.2910044529930087e-01  4.1784800880923728e-01
+   25 -5.0574657365861708e-01  6.9048712650996977e-02 -4.1281223901052716e-01
+   26  3.5337381289277175e-01  5.8004107025814688e-01  5.7416816758216777e-02
+   27  1.0755942410536246e-01 -6.9796191232134375e-01  2.3910802875620396e-01
+   28 -5.3147795503156714e-01  2.1552315291984012e-01 -3.4983801773915779e-01
+   29  4.1477974685606378e-01  4.7639437139883750e-01  1.1453806474945682e-01
+...

From 80ceff55d5952a9926dac220d18a52d2b43d164b Mon Sep 17 00:00:00 2001
From: abhishandy <abhishek.sandy@gmail.com>
Date: Mon, 3 Aug 2020 06:01:59 -0400
Subject: [PATCH 023/122] failing test for UFM, with cosmetic change in its
 CPP, and doc correction

---
 doc/src/pair_ufm.rst                          |  6 +-
 src/pair_ufm.cpp                              |  2 +-
 unittest/force-styles/tests/mol-pair-ufm.yaml | 93 +++++++++++++++++++
 3 files changed, 96 insertions(+), 5 deletions(-)
 create mode 100644 unittest/force-styles/tests/mol-pair-ufm.yaml

diff --git a/doc/src/pair_ufm.rst b/doc/src/pair_ufm.rst
index 1e4daa874c..b03ad1e17a 100644
--- a/doc/src/pair_ufm.rst
+++ b/doc/src/pair_ufm.rst
@@ -94,10 +94,8 @@ of a run:
 
 **Mixing, shift, table, tail correction, restart, rRESPA info**\ :
 
-For atom type pairs I,J and I != J, the A coefficient and cutoff
-distance for this pair style can be mixed.  A is always mixed via a
-*geometric* rule.  The cutoff is mixed according to the pair_modify
-mix value.  The default mix value is *geometric*\ .  See the
+For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff
+distance for this pair style can be mixed. The default mix value is *geometric*\ .  See the
 "pair_modify" command for details.
 
 This pair style support the :doc:`pair_modify <pair_modify>` shift option for the energy of the pair interaction.
diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp
index dd5bd078a3..dc162bfaae 100644
--- a/src/pair_ufm.cpp
+++ b/src/pair_ufm.cpp
@@ -263,7 +263,7 @@ void PairUFM::write_restart(FILE *fp)
         fwrite(&epsilon[i][j],sizeof(double),1,fp);
         fwrite(&sigma[i][j],sizeof(double),1,fp);
         fwrite(&cut[i][j],sizeof(double),1,fp);
-         }
+      }
     }
 }
 
diff --git a/unittest/force-styles/tests/mol-pair-ufm.yaml b/unittest/force-styles/tests/mol-pair-ufm.yaml
new file mode 100644
index 0000000000..a4ed9c4201
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-ufm.yaml
@@ -0,0 +1,93 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 06:00:36 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair ufm
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: ufm 8.0
+pair_coeff: ! |
+  1 1 45 1
+  2 2 2.5 0.5
+  2 4 1.25 0.3
+  3 3 90 1.2
+  4 4 50 1.2
+  5 5 50 1.2
+extract: ! |
+  epsilon 2
+  sigma 2
+  scale 2
+natoms: 29
+init_vdwl: 15.9448178985075
+init_coul: 0
+init_stress: ! |2-
+   2.6146863286957891e+00  3.3096167885357781e+00  1.8896692790686620e+00 -7.8103578168488674e-01 -6.3646037139141465e-01 -1.1050969820118191e+00
+init_forces: ! |2
+    1 -4.1107682568782042e-02  8.4159671159269589e-02  1.4364066878816075e-02
+    2  1.4855194550175699e-09  1.1595834852760475e-09  3.0222642548520869e-10
+    3 -8.4091235974453749e-01  8.6504468102758003e-01  5.6311502835738503e-01
+    4 -2.8369162919057533e-06  2.3093358001197420e-06 -6.8629050475239722e-06
+    5  2.8352737357564812e-06 -2.3104132057858338e-06  6.8626120453466700e-06
+    6  6.8227906787574855e-01 -7.4225150779271154e-01 -5.7924092724791576e-01
+    7 -1.0624422246648743e-02 -1.7713737837028117e-02  6.0685027629518388e-03
+    8  4.1107682568782042e-02 -8.4159671159269589e-02 -1.4364066878816075e-02
+    9 -8.4589231542866213e-09 -4.4870340991811177e-09  8.1470249958068988e-09
+   10 -1.5076237946330699e+00 -1.4818713946413264e-01 -2.7001103229334023e-01
+   11 -2.5234373282159868e-06 -4.9173823745521049e-06  2.4018562394577883e-06
+   12  1.0688406659323306e+00  1.0218751924370559e+00 -7.3324647342325111e-01
+   13  1.6247427935699038e-05 -1.1277029275365798e-05  5.4862483755923800e-06
+   14 -1.6644232300571339e-05 -1.3550601437242502e-05 -4.2100576670980872e-05
+   15  2.9288576529368216e-06  2.9749417943440398e-05  3.4204315806686696e-05
+   16  5.9741642056952804e-01 -9.9648122620779178e-01  1.0193834046071222e+00
+   17  6.0647800874562208e-05 -6.7138753522781464e-05  1.1587201951671083e-04
+   18  1.0555874350003051e-02  1.7766239964206315e-02 -6.1513369271515989e-03
+   19 -1.3385271294173110e-04 -1.1135668675472203e-04 -4.7773382101580517e-05
+   20  1.4175280871286179e-04  1.2599331309930736e-04  1.4735526784629409e-05
+   21 -3.2883236264640949e-314 -4.0183081710317287e-314 1.1784710987769653e-313
+   22 -2.0070940223656638e-04 -9.2248259523763674e-05 -8.5507042438020091e-05
+   23  2.0070940223656638e-04  9.2248259523763674e-05  8.5507042438020091e-05
+   24 2.5296422778585082e-314 -1.0640178056368574e-313 6.1834993002757979e-314
+   25 -1.4222865295220291e-04 -8.1775415336075356e-05 -7.8174976843060461e-05
+   26  1.4222865295220291e-04  8.1775415336075356e-05  7.8174976843060475e-05
+   27 1.7123386955271695e-314 -1.1695047946457333e-313 4.1453168286921200e-314
+   28 -1.5089915815236302e-04 -4.4475887332562913e-05 -7.2311197921039549e-05
+   29  1.5089915815236302e-04  4.4475887332562913e-05  7.2311197921039549e-05
+run_vdwl: 15.914861699973
+run_coul: 0
+run_stress: ! |2-
+   2.5986029230420753e+00  3.2703803218300571e+00  1.8750476643208827e+00 -7.6811158158004422e-01 -6.4578984797982841e-01 -1.0961457953207117e+00
+run_forces: ! |2
+    1 -4.0285344683711741e-02  8.2721708589664378e-02  1.4050186122562973e-02
+    2  8.2524533331550006e-10  6.5064964459978354e-10  1.7834995585782599e-10
+    3 -8.3850322601506833e-01  8.6035681760410276e-01  5.5552529331530642e-01
+    4 -2.3621080627757856e-06  1.8984773073055223e-06 -5.7817438681843766e-06
+    5  2.3611663663774969e-06 -1.8990665800372113e-06  5.7815721165980424e-06
+    6  6.8338309348494286e-01 -7.3951579325775574e-01 -5.7116539020312607e-01
+    7 -1.0720959251302932e-02 -1.7896645856104468e-02  6.1253885515083562e-03
+    8  4.0285344683711741e-02 -8.2721708589664378e-02 -1.4050186122562973e-02
+    9 -1.2529030864834394e-08 -6.6015217820196229e-09  1.2066214019287245e-08
+   10 -1.4925702810659471e+00 -1.5492229055449536e-01 -2.5424719548240826e-01
+   11 -2.7825191632564174e-06 -5.3814455866493166e-06  2.6594982448938168e-06
+   12  1.0652652212470886e+00  1.0107254838122148e+00 -7.3255807711309329e-01
+   13  1.4554848679557421e-05 -1.0096970352400502e-05  4.2909309690308132e-06
+   14 -1.2196220854745091e-05 -8.1371410886308519e-06 -3.3215932875268475e-05
+   15  4.3653682037388778e-07  2.3622097172549777e-05  2.6253430848955018e-05
+   16  5.8242519234898404e-01 -9.7664421760406650e-01  1.0024453694833211e+00
+   17  5.9118312883491684e-05 -6.5197720063684263e-05  1.1296727313095274e-04
+   18  1.0666806754866611e-02  1.7959806185223737e-02 -6.2089089533038464e-03
+   19 -9.2155356734353660e-05 -7.6243764734605334e-05 -3.8917301718863713e-05
+   20  8.7189540287183314e-05  7.8281155679022087e-05  9.4704303834019288e-06
+   21 -3.3899956358599345e-314 -3.8120230525720721e-314 1.1774050158333511e-313
+   22 -1.8226187218665669e-04 -8.2023784186295039e-05 -7.6389640896495654e-05
+   23  1.8226187218665669e-04  8.2023784186295039e-05  7.6389640896495654e-05
+   24 2.8143855119790067e-314 -1.0911129688595383e-313 6.4142652183265380e-314
+   25 -1.6999302282135528e-04 -1.0050305244071937e-04 -9.5843764445722771e-05
+   26  1.6999302282135528e-04  1.0050305244071937e-04  9.5843764445722784e-05
+   27 1.9138245457764810e-314 -1.1871547879715288e-313 4.0053139644108828e-314
+   28 -1.6222449740137501e-04 -4.8434776046882793e-05 -7.8562045851869852e-05
+   29  1.6222449740137501e-04  4.8434776046882793e-05  7.8562045851869852e-05
+...

From 10c0b8d90ede7798a4ec3cf75cdc2c689ad515a1 Mon Sep 17 00:00:00 2001
From: abhishandy <abhishek.sandy@gmail.com>
Date: Mon, 3 Aug 2020 06:23:23 -0400
Subject: [PATCH 024/122] passing test for soft

---
 .../force-styles/tests/mol-pair-soft.yaml     | 91 +++++++++++++++++++
 1 file changed, 91 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-soft.yaml

diff --git a/unittest/force-styles/tests/mol-pair-soft.yaml b/unittest/force-styles/tests/mol-pair-soft.yaml
new file mode 100644
index 0000000000..e4d08c80fd
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-soft.yaml
@@ -0,0 +1,91 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 06:22:52 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair soft
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: soft 8.0
+pair_coeff: ! |
+  1 1 0.4 4.0
+  2 2 0.1 2.0
+  2 4 0.1 1.0
+  3 3 0.4 3.2
+  4 4 0.3 3.1
+  5 5 0.3 3.1
+extract: ! |
+  a 2
+natoms: 29
+init_vdwl: 1.84744817921225
+init_coul: 0
+init_stress: ! |2-
+   2.6985212108047096e+00  1.8929069643988077e+00  1.7058942753638846e+00 -6.5932149182557875e-01  6.7921581099237543e-02 -3.2192722305869170e-01
+init_forces: ! |2
+    1  2.8065059411338959e-02  1.4475400640818467e-01  6.2167976642541665e-02
+    2  3.5911509159733825e-02  7.5792446542598854e-02 -1.6618358082877357e-02
+    3 -1.4978210463219779e-01  6.4481690232657984e-02  4.0565044686902113e-02
+    4 -7.6956178069581604e-02  5.6986638675930908e-03 -4.0814530409352151e-02
+    5 -4.0306591454846857e-02 -4.0167644420758424e-02  7.2397076865240495e-02
+    6 -2.7680420938296790e-01  2.5803299543823072e-02 -7.6840385376372625e-02
+    7 -2.4311862474414389e-01  6.9534442210756123e-02 -2.5757742214265328e-01
+    8 -1.4609308552009195e-01  3.5839567510574058e-02  8.7965658071998507e-02
+    9 -2.2929283546198997e-02  5.7589458497830828e-02  1.4659458498861072e-01
+   10  7.6881898642091440e-02 -2.1261632693724342e-01  2.3398538464963828e-02
+   11 -2.5548488247743126e-02 -9.5728272008179738e-02 -8.5017558264751270e-02
+   12  4.5575293493957508e-01  4.4215285128865606e-02 -1.0838174668791306e-01
+   13  8.7385440814045964e-02  1.4369146254701298e-02 -3.2854342757696768e-02
+   14  5.4238600872785710e-02  1.2802731437212927e-02 -1.1831929886630289e-01
+   15  1.2787389224046808e-01  1.0432267515211492e-01  7.7710287049113339e-04
+   16  9.3724777378964522e-02 -2.2611686804396253e-01  1.2700219209206529e-01
+   17  2.1704452138768593e-02 -8.0574301376769353e-02  1.7555546790510568e-01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19 -1.5429553120582700e-02 -1.3201999530845885e-02 -3.8812356720092350e-03
+   20  1.5429553120582700e-02  1.3201999530845885e-02  3.8812356720092350e-03
+   21 -5.9237200537052750e-03 -7.4084310160892428e-03  2.2124250397136089e-02
+   22 -2.9672881568896178e-02 -1.1298549967770084e-02 -2.4947019320590125e-02
+   23  3.5596601622601455e-02  1.8706980983859325e-02  2.8227689234540335e-03
+   24  5.0712775121559053e-03 -1.9757475974717414e-02  1.1753823978318308e-02
+   25 -3.1967679147319392e-02 -7.0718964196126964e-03 -2.2042768641089366e-02
+   26  2.6896401635163485e-02  2.6829372394330111e-02  1.0288944662771058e-02
+   27  2.6771292067361979e-03 -2.1880100266431633e-02  7.4597018341065590e-03
+   28 -3.4007977163362471e-02  1.3475065504780902e-03 -1.9395024081220218e-02
+   29  3.1330847956626273e-02  2.0532593715953545e-02  1.1935322247113659e-02
+run_vdwl: 1.83829828942125
+run_coul: 0
+run_stress: ! |2-
+   2.6892905229741615e+00  1.8773074522980040e+00  1.6971210837031294e+00 -6.5045070186391307e-01  7.2382715610406489e-02 -3.1681519062327174e-01
+run_forces: ! |2
+    1  2.7626736118196951e-02  1.4393320832535667e-01  6.1549716299969727e-02
+    2  3.6117855438409743e-02  7.4101092202603608e-02 -1.5982378744262574e-02
+    3 -1.4724464325147221e-01  6.3219011620168297e-02  4.0388108895068615e-02
+    4 -7.6142171668294706e-02  5.6496466639128981e-03 -4.0386869007112844e-02
+    5 -4.0845938192134723e-02 -3.9805571389576196e-02  7.1745451157293180e-02
+    6 -2.7527768022693161e-01  2.5778246462400661e-02 -7.7040603979213237e-02
+    7 -2.4250670528501000e-01  6.8897598543317229e-02 -2.5678447165959417e-01
+    8 -1.4768375175165319e-01  3.4263039142501096e-02  8.6711776256619397e-02
+    9 -2.4526067920006105e-02  5.8596447742611704e-02  1.4573287230011606e-01
+   10  7.6802510950124692e-02 -2.1164687608059429e-01  2.3118841931212428e-02
+   11 -2.6559265146753799e-02 -9.4978549234924270e-02 -8.4152147696980151e-02
+   12  4.5379546778717467e-01  4.3667011070801773e-02 -1.0853187850141469e-01
+   13  8.5243479408163791e-02  1.3932000514239925e-02 -3.1381748012984677e-02
+   14  5.1435367326329827e-02  1.3343258442794605e-02 -1.1493564124751957e-01
+   15  1.3339128203385975e-01  1.0558053320609068e-01  2.3707977032699952e-05
+   16  9.4366892717143866e-02 -2.2462180300122347e-01  1.2495235545192762e-01
+   17  2.2006631662853070e-02 -7.9908294230480917e-02  1.7497290857984224e-01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19 -1.3898431312129608e-02 -1.2070560777062287e-02 -3.3245364297847099e-03
+   20  1.3898431312129608e-02  1.2070560777062287e-02  3.3245364297847099e-03
+   21 -5.8721416852572598e-03 -6.8221851033155260e-03  2.1661339404847622e-02
+   22 -2.9638222891418445e-02 -1.1252824193905071e-02 -2.4457744535956755e-02
+   23  3.5510364576675703e-02  1.8075009297220598e-02  2.7964051311091332e-03
+   24  5.0213385208849031e-03 -1.9249804126643937e-02  1.1342934749424504e-02
+   25 -3.2261395726667752e-02 -7.9697928334289368e-03 -2.2443097170728836e-02
+   26  2.7240057205782847e-02  2.7219596960072874e-02  1.1100162421304330e-02
+   27  2.8815022657343505e-03 -2.1811274153260882e-02  7.0034740967186253e-03
+   28 -3.4289853071041654e-02  1.1414224698740975e-03 -1.9420628895038074e-02
+   29  3.1408350805307308e-02  2.0669851683386784e-02  1.2417154798319450e-02
+...

From bb183345bb7aa96e0e802cef7f796dbe8259164b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 07:29:53 -0400
Subject: [PATCH 025/122] remove obsolete function

---
 unittest/force-styles/check_tests.py | 19 -------------------
 1 file changed, 19 deletions(-)

diff --git a/unittest/force-styles/check_tests.py b/unittest/force-styles/check_tests.py
index c65d075a4c..4c253df3a5 100755
--- a/unittest/force-styles/check_tests.py
+++ b/unittest/force-styles/check_tests.py
@@ -93,25 +93,6 @@ def add_suffix(list,style):
     else:
         return style
 
-def check_style(file,dir,pattern,list,name,suffix=False,skip=()):
-    f = os.path.join(dir, file)
-    fp = open(f)
-    text = fp.read()
-    fp.close()
-    matches = re.findall(pattern,text,re.MULTILINE)
-    counter = 0
-    for c in list.keys():
-        # known undocumented aliases we need to skip
-        if c in skip: continue
-        s = c
-        if suffix: s = add_suffix(list,c)
-        if not s in matches:
-            if not list[c]['removed']:
-                print("%s style entry %s" % (name,s),
-                      "is missing or incomplete in %s" % file)
-                counter += 1
-    return counter
-
 print("Parsing style names from C++ tree in: ",src)
 
 for h in headers:

From 86c6efc04cc0a8d6c255626402710cd29742692f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 07:30:15 -0400
Subject: [PATCH 026/122] sort list of missing styles alphabetically

---
 unittest/force-styles/check_tests.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/unittest/force-styles/check_tests.py b/unittest/force-styles/check_tests.py
index 4c253df3a5..1ea9e687b5 100755
--- a/unittest/force-styles/check_tests.py
+++ b/unittest/force-styles/check_tests.py
@@ -185,6 +185,7 @@ def check_tests(name,list,yaml,search,skip=()):
     total = len(list)
     print("\nTests available for %s styles: %d of %d"
           % (name,total - num, total))
+    missing.sort()
     print("No tests for: ", missing)
     return num
 

From d241b17c8e6116787b005307c2f7b3686c96d4cb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 07:44:32 -0400
Subject: [PATCH 027/122] remove unused setting and array

---
 src/OPT/pair_ufm_opt.cpp | 3 +--
 src/pair_ufm.cpp         | 4 ----
 src/pair_ufm.h           | 2 +-
 3 files changed, 2 insertions(+), 7 deletions(-)

diff --git a/src/OPT/pair_ufm_opt.cpp b/src/OPT/pair_ufm_opt.cpp
index eabb093b18..d824d82e6c 100644
--- a/src/OPT/pair_ufm_opt.cpp
+++ b/src/OPT/pair_ufm_opt.cpp
@@ -58,7 +58,7 @@ void PairUFMOpt::eval()
   typedef struct { double x,y,z; } vec3_t;
 
   typedef struct {
-    double cutsq,uf1,uf2,uf3,uf4,scale,offset;
+    double cutsq,uf1,uf2,uf3,scale,offset;
     double _pad[2];
   } fast_alpha_t;
 
@@ -91,7 +91,6 @@ void PairUFMOpt::eval()
     a.uf1 = uf1[i+1][j+1];
     a.uf2 = uf2[i+1][j+1];
     a.uf3 = uf3[i+1][j+1];
-    a.uf4 = uf4[i+1][j+1];
     a.scale = scale[i+1][j+1];
     a.offset = offset[i+1][j+1];
   }
diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp
index dc162bfaae..90a7400c60 100644
--- a/src/pair_ufm.cpp
+++ b/src/pair_ufm.cpp
@@ -53,7 +53,6 @@ PairUFM::~PairUFM()
     memory->destroy(uf1);
     memory->destroy(uf2);
     memory->destroy(uf3);
-    memory->destroy(uf4);
     memory->destroy(offset);
   }
 }
@@ -154,7 +153,6 @@ void PairUFM::allocate()
   memory->create(uf1,n+1,n+1,"pair:uf1");
   memory->create(uf2,n+1,n+1,"pair:uf2");
   memory->create(uf3,n+1,n+1,"pair:uf3");
-  memory->create(uf4,n+1,n+1,"pair:uf4");
   memory->create(offset,n+1,n+1,"pair:offset");
 }
 
@@ -230,7 +228,6 @@ double PairUFM::init_one(int i, int j)
   uf1[i][j] = 2.0 * epsilon[i][j] / pow(sigma[i][j],2.0);
   uf2[i][j] = 1.0 / pow(sigma[i][j],2.0);
   uf3[i][j] = epsilon[i][j];
-  uf4[i][j] = sigma[i][j];
 
   if (offset_flag) {
     double ratio = pow(cut[i][j] / sigma[i][j],2.0);
@@ -240,7 +237,6 @@ double PairUFM::init_one(int i, int j)
   uf1[j][i] = uf1[i][j];
   uf2[j][i] = uf2[i][j];
   uf3[j][i] = uf3[i][j];
-  uf4[j][i] = uf4[i][j];
   scale[j][i] = scale[i][j];
   offset[j][i] = offset[i][j];
 
diff --git a/src/pair_ufm.h b/src/pair_ufm.h
index e43cc7c6c3..492c0886e1 100644
--- a/src/pair_ufm.h
+++ b/src/pair_ufm.h
@@ -51,7 +51,7 @@ class PairUFM : public Pair {
   double cut_global;
   double **cut,**scale;
   double **epsilon,**sigma;
-  double **uf1,**uf2,**uf3,**uf4,**offset;
+  double **uf1,**uf2,**uf3,**offset;
 
   virtual void allocate();
 };

From ad6b37d6884934e704b41a14fb11c5148a47c029 Mon Sep 17 00:00:00 2001
From: abhishandy <abhishek.sandy@gmail.com>
Date: Mon, 3 Aug 2020 08:00:41 -0400
Subject: [PATCH 028/122] bug in forcelj of gauss_omp

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

diff --git a/src/USER-OMP/pair_gauss_omp.cpp b/src/USER-OMP/pair_gauss_omp.cpp
index 106d520fa1..59c864afda 100644
--- a/src/USER-OMP/pair_gauss_omp.cpp
+++ b/src/USER-OMP/pair_gauss_omp.cpp
@@ -130,7 +130,7 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
 
       if (rsq < cutsq[itype][jtype]) {
         r2inv = 1.0/rsq;
-        forcelj = - 2.0*a[itype][jtype]*b[itype][jtype] * rsq *
+        forcelj = - 2.0*a[itype][jtype]*b[itype][jtype] * sqrt(rsq) *
           exp(-b[itype][jtype]*rsq);
         fpair = factor_lj*forcelj*r2inv;
 

From c171b2ceda7e59d80953e44710c56cb151c0eec4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 08:00:54 -0400
Subject: [PATCH 029/122] fix incomplete restart bug in pair style ufm

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

diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp
index 90a7400c60..7d97c0f249 100644
--- a/src/pair_ufm.cpp
+++ b/src/pair_ufm.cpp
@@ -259,6 +259,7 @@ void PairUFM::write_restart(FILE *fp)
         fwrite(&epsilon[i][j],sizeof(double),1,fp);
         fwrite(&sigma[i][j],sizeof(double),1,fp);
         fwrite(&cut[i][j],sizeof(double),1,fp);
+        fwrite(&scale[i][j],sizeof(double),1,fp);
       }
     }
 }
@@ -283,10 +284,12 @@ void PairUFM::read_restart(FILE *fp)
           utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error);
           utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error);
           utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&scale[i][j],sizeof(double),1,fp,NULL,error);
         }
         MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
         MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
         MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world);
       }
     }
 }

From 69688bbc1a02f4784f3e9bfbb37660c10b35c263 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 08:01:13 -0400
Subject: [PATCH 030/122] must initialize scale array entries when using mixed
 parameters

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

diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp
index 7d97c0f249..3b94902af7 100644
--- a/src/pair_ufm.cpp
+++ b/src/pair_ufm.cpp
@@ -223,6 +223,7 @@ double PairUFM::init_one(int i, int j)
                                sigma[i][i],sigma[j][j]);
     sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
     cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+    scale[i][j] = 1.0;
   }
 
   uf1[i][j] = 2.0 * epsilon[i][j] / pow(sigma[i][j],2.0);

From f3d7f0be2d799edf5cc3bdef9ff4b7e452fbaa45 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 08:01:37 -0400
Subject: [PATCH 031/122] update test reference data for pair style ufm

---
 unittest/force-styles/tests/mol-pair-ufm.yaml | 124 +++++++++---------
 1 file changed, 62 insertions(+), 62 deletions(-)

diff --git a/unittest/force-styles/tests/mol-pair-ufm.yaml b/unittest/force-styles/tests/mol-pair-ufm.yaml
index a4ed9c4201..921cb38b87 100644
--- a/unittest/force-styles/tests/mol-pair-ufm.yaml
+++ b/unittest/force-styles/tests/mol-pair-ufm.yaml
@@ -1,6 +1,6 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Mon Aug  3 06:00:36 202
+date_generated: Mon Aug  3 07:56:59 202
 epsilon: 5e-14
 prerequisites: ! |
   atom full
@@ -25,69 +25,69 @@ natoms: 29
 init_vdwl: 15.9448178985075
 init_coul: 0
 init_stress: ! |2-
-   2.6146863286957891e+00  3.3096167885357781e+00  1.8896692790686620e+00 -7.8103578168488674e-01 -6.3646037139141465e-01 -1.1050969820118191e+00
+   1.9732282556036175e+01  1.9835191003877362e+01  2.7171236603180098e+01 -6.0276271530964340e+00  2.5967187784084929e+00 -8.1372045900773349e-01
 init_forces: ! |2
-    1 -4.1107682568782042e-02  8.4159671159269589e-02  1.4364066878816075e-02
-    2  1.4855194550175699e-09  1.1595834852760475e-09  3.0222642548520869e-10
-    3 -8.4091235974453749e-01  8.6504468102758003e-01  5.6311502835738503e-01
-    4 -2.8369162919057533e-06  2.3093358001197420e-06 -6.8629050475239722e-06
-    5  2.8352737357564812e-06 -2.3104132057858338e-06  6.8626120453466700e-06
-    6  6.8227906787574855e-01 -7.4225150779271154e-01 -5.7924092724791576e-01
-    7 -1.0624422246648743e-02 -1.7713737837028117e-02  6.0685027629518388e-03
-    8  4.1107682568782042e-02 -8.4159671159269589e-02 -1.4364066878816075e-02
-    9 -8.4589231542866213e-09 -4.4870340991811177e-09  8.1470249958068988e-09
-   10 -1.5076237946330699e+00 -1.4818713946413264e-01 -2.7001103229334023e-01
-   11 -2.5234373282159868e-06 -4.9173823745521049e-06  2.4018562394577883e-06
-   12  1.0688406659323306e+00  1.0218751924370559e+00 -7.3324647342325111e-01
-   13  1.6247427935699038e-05 -1.1277029275365798e-05  5.4862483755923800e-06
-   14 -1.6644232300571339e-05 -1.3550601437242502e-05 -4.2100576670980872e-05
-   15  2.9288576529368216e-06  2.9749417943440398e-05  3.4204315806686696e-05
-   16  5.9741642056952804e-01 -9.9648122620779178e-01  1.0193834046071222e+00
-   17  6.0647800874562208e-05 -6.7138753522781464e-05  1.1587201951671083e-04
-   18  1.0555874350003051e-02  1.7766239964206315e-02 -6.1513369271515989e-03
-   19 -1.3385271294173110e-04 -1.1135668675472203e-04 -4.7773382101580517e-05
-   20  1.4175280871286179e-04  1.2599331309930736e-04  1.4735526784629409e-05
-   21 -3.2883236264640949e-314 -4.0183081710317287e-314 1.1784710987769653e-313
-   22 -2.0070940223656638e-04 -9.2248259523763674e-05 -8.5507042438020091e-05
-   23  2.0070940223656638e-04  9.2248259523763674e-05  8.5507042438020091e-05
-   24 2.5296422778585082e-314 -1.0640178056368574e-313 6.1834993002757979e-314
-   25 -1.4222865295220291e-04 -8.1775415336075356e-05 -7.8174976843060461e-05
-   26  1.4222865295220291e-04  8.1775415336075356e-05  7.8174976843060475e-05
-   27 1.7123386955271695e-314 -1.1695047946457333e-313 4.1453168286921200e-314
-   28 -1.5089915815236302e-04 -4.4475887332562913e-05 -7.2311197921039549e-05
-   29  1.5089915815236302e-04  4.4475887332562913e-05  7.2311197921039549e-05
-run_vdwl: 15.914861699973
+    1  4.5504248628334903e-01  3.4810456499439786e+00  2.2933676689669587e+00
+    2  7.6305168829957026e-01  6.3530317978445050e-01 -8.9036825876478831e-01
+    3 -1.8690601375791762e+00 -2.1645243477399765e+00 -6.8190730045491799e-01
+    4 -4.9060182878861497e-01  6.5876976602437076e-02 -3.5503868870755761e-01
+    5 -2.0102869525213915e-01 -3.8949773372359570e-01  6.2535384203678079e-01
+    6 -2.6274409039041418e+00  2.4336497785248898e+00  1.0369661611270873e+00
+    7 -1.3560259995068289e+00 -1.2772656392333670e-01 -7.1023140339542641e+00
+    8 -6.4025705488694629e-01  1.0679865652191836e-01  4.5451315353321204e+00
+    9  2.9507058002930570e-01  3.4981430259329627e-01  1.3803472304944715e+00
+   10  1.6374694484178089e+00 -3.0558458419429053e+00 -1.3354748713256701e+00
+   11 -1.0758177441827732e-01 -3.4994788188976184e-01 -5.1197568645668567e-01
+   12  2.5492171186156019e+00  6.5886771199024263e-01 -1.0862959541524593e+00
+   13  4.7621167365961320e-01 -1.8587205385870362e-01 -1.0222940193228331e-02
+   14 -1.7603608882946584e-01  4.3504499871130406e-02 -5.0281518244465484e-01
+   15  4.5361490089936077e-02  5.1848034510437291e-01  1.5415051650370429e-01
+   16  2.1328814585282205e+00 -2.1866672606821682e+00 -2.4060706185663778e+00
+   17 -8.9999804484173351e-01  1.4743507307760853e-01  4.8534606303597769e+00
+   18  1.2106041473247691e-02  1.8842262895887824e-02 -8.5584514737465592e-03
+   19 -1.3385261603705734e-04 -1.1135664238248275e-04 -4.7773605824832037e-05
+   20  1.4175280884626526e-04  1.2599331315280051e-04  1.4735526619335452e-05
+   21 -3.0992491483280571e-01 -3.7873259082555194e-01  1.1107164955435957e+00
+   22 -5.3868102728249767e-01 -1.3058785720297120e-01 -8.4490111696627568e-01
+   23  8.4861881376462789e-01  5.0930289141035923e-01 -2.6583104815819147e-01
+   24  2.3873703064906404e-01 -1.0027550706486636e+00  5.8324803300429706e-01
+   25 -7.6174385767345199e-01  1.2255216806610444e-01 -6.4030765955815661e-01
+   26  5.2462722077066415e-01  8.8068125955598875e-01  5.9367518146113858e-02
+   27  1.6145714500530384e-01 -1.1022323446883984e+00  3.9068430664596004e-01
+   28 -8.1023255837556163e-01  3.4809165087801702e-01 -5.4818142230389000e-01
+   29  6.4875279039251865e-01  7.5412850363458084e-01  1.5750233339920508e-01
+run_vdwl: 15.8616853432207
 run_coul: 0
 run_stress: ! |2-
-   2.5986029230420753e+00  3.2703803218300571e+00  1.8750476643208827e+00 -7.6811158158004422e-01 -6.4578984797982841e-01 -1.0961457953207117e+00
+   1.9704622560525500e+01  1.9754158723084281e+01  2.6918293581501548e+01 -5.9193995790449732e+00  2.5978531689912998e+00 -6.8056943099087752e-01
 run_forces: ! |2
-    1 -4.0285344683711741e-02  8.2721708589664378e-02  1.4050186122562973e-02
-    2  8.2524533331550006e-10  6.5064964459978354e-10  1.7834995585782599e-10
-    3 -8.3850322601506833e-01  8.6035681760410276e-01  5.5552529331530642e-01
-    4 -2.3621080627757856e-06  1.8984773073055223e-06 -5.7817438681843766e-06
-    5  2.3611663663774969e-06 -1.8990665800372113e-06  5.7815721165980424e-06
-    6  6.8338309348494286e-01 -7.3951579325775574e-01 -5.7116539020312607e-01
-    7 -1.0720959251302932e-02 -1.7896645856104468e-02  6.1253885515083562e-03
-    8  4.0285344683711741e-02 -8.2721708589664378e-02 -1.4050186122562973e-02
-    9 -1.2529030864834394e-08 -6.6015217820196229e-09  1.2066214019287245e-08
-   10 -1.4925702810659471e+00 -1.5492229055449536e-01 -2.5424719548240826e-01
-   11 -2.7825191632564174e-06 -5.3814455866493166e-06  2.6594982448938168e-06
-   12  1.0652652212470886e+00  1.0107254838122148e+00 -7.3255807711309329e-01
-   13  1.4554848679557421e-05 -1.0096970352400502e-05  4.2909309690308132e-06
-   14 -1.2196220854745091e-05 -8.1371410886308519e-06 -3.3215932875268475e-05
-   15  4.3653682037388778e-07  2.3622097172549777e-05  2.6253430848955018e-05
-   16  5.8242519234898404e-01 -9.7664421760406650e-01  1.0024453694833211e+00
-   17  5.9118312883491684e-05 -6.5197720063684263e-05  1.1296727313095274e-04
-   18  1.0666806754866611e-02  1.7959806185223737e-02 -6.2089089533038464e-03
-   19 -9.2155356734353660e-05 -7.6243764734605334e-05 -3.8917301718863713e-05
-   20  8.7189540287183314e-05  7.8281155679022087e-05  9.4704303834019288e-06
-   21 -3.3899956358599345e-314 -3.8120230525720721e-314 1.1774050158333511e-313
-   22 -1.8226187218665669e-04 -8.2023784186295039e-05 -7.6389640896495654e-05
-   23  1.8226187218665669e-04  8.2023784186295039e-05  7.6389640896495654e-05
-   24 2.8143855119790067e-314 -1.0911129688595383e-313 6.4142652183265380e-314
-   25 -1.6999302282135528e-04 -1.0050305244071937e-04 -9.5843764445722771e-05
-   26  1.6999302282135528e-04  1.0050305244071937e-04  9.5843764445722784e-05
-   27 1.9138245457764810e-314 -1.1871547879715288e-313 4.0053139644108828e-314
-   28 -1.6222449740137501e-04 -4.8434776046882793e-05 -7.8562045851869852e-05
-   29  1.6222449740137501e-04  4.8434776046882793e-05  7.8562045851869852e-05
+    1  4.6903795102238893e-01  3.4471790043074155e+00  2.2640326341430215e+00
+    2  7.6427680253286634e-01  6.4702697653716934e-01 -8.6215350378922051e-01
+    3 -1.8902490585622824e+00 -2.1559409924348119e+00 -6.9086875111459189e-01
+    4 -4.7430793207488930e-01  6.2813433399308227e-02 -3.5076010872032221e-01
+    5 -1.9879364631586235e-01 -3.8501258616973499e-01  6.1824037742347249e-01
+    6 -2.5716612036374440e+00  2.4177563896101719e+00  1.0062676333138174e+00
+    7 -1.3347634312538770e+00 -1.4511347465531174e-01 -6.9675921787319837e+00
+    8 -7.1498788348429509e-01  1.5391724346667593e-01  4.4685151545430370e+00
+    9  2.9615072254263686e-01  3.3708016766855387e-01  1.3713681175110519e+00
+   10  1.6655332876219688e+00 -3.0788062316905531e+00 -1.3504181585572872e+00
+   11 -1.0306905364905536e-01 -3.3356589147782040e-01 -4.8759025549290741e-01
+   12  2.5169000137107895e+00  6.4582882727212410e-01 -1.1056167824067793e+00
+   13  4.7054556829988514e-01 -1.7465871278068992e-01 -8.8125330381007318e-03
+   14 -1.7032572507595736e-01  3.5259835099716995e-02 -4.8334906008812817e-01
+   15  4.2767520433916968e-02  5.2350958298539818e-01  1.6209825101785580e-01
+   16  2.1143962306578636e+00 -2.1840227122816378e+00 -2.4240301278985545e+00
+   17 -8.9533735300142869e-01  1.6722226177508540e-01  4.8470364684175822e+00
+   18  1.2261297596017708e-02  1.9073134618042799e-02 -8.6622912414690278e-03
+   19 -9.2155271780368733e-05 -7.6243732200517104e-05 -3.8917607684509680e-05
+   20  8.7189700241686489e-05  7.8281328511723715e-05  9.4703340946688672e-06
+   21 -3.1869976742612299e-01 -3.5843123331627225e-01  1.1070634590860970e+00
+   22 -5.5867106087024820e-01 -1.4541411463906775e-01 -8.4593741645822229e-01
+   23  8.7738409629915826e-01  5.0382698964562944e-01 -2.6114213167044648e-01
+   24  2.6498504176502491e-01 -1.0258227472014936e+00  6.0360128434208293e-01
+   25 -8.0774237261472659e-01  1.1152388846740779e-01 -6.8104225005845753e-01
+   26  5.4439728655438058e-01  9.1478096833295830e-01  7.9776496092276342e-02
+   27  1.7993245937868463e-01 -1.1162011028189709e+00  3.7656761514775627e-01
+   28 -8.3013122622639413e-01  3.5173620238034337e-01 -5.5033868810132658e-01
+   29  6.5017640134854016e-01  7.6445285630405291e-01  1.7377619360333854e-01
 ...

From 7e5e741ea1597bbcff7eaefb97b9360fc25ca5b8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 08:12:09 -0400
Subject: [PATCH 032/122] update code for ufm/gpu to match changes in base
 class where uf4 is removed

---
 lib/gpu/lal_ufm.cpp      | 31 +++++++++++++++----------------
 lib/gpu/lal_ufm.h        | 23 +++++++++++------------
 lib/gpu/lal_ufm_ext.cpp  | 33 ++++++++++++++++-----------------
 src/GPU/pair_ufm_gpu.cpp |  8 ++++----
 4 files changed, 46 insertions(+), 49 deletions(-)

diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp
index 9b7d42dec9..a86d07f340 100644
--- a/lib/gpu/lal_ufm.cpp
+++ b/lib/gpu/lal_ufm.cpp
@@ -10,7 +10,7 @@
     This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
  __________________________________________________________________________
 
-    begin                : 
+    begin                :
     email                : pl.rodolfo@gmail.com
                            dekoning@ifi.unicamp.br
  ***************************************************************************/
@@ -38,7 +38,7 @@ template <class numtyp, class acctyp>
 UFMT::~UFM() {
   clear();
 }
- 
+
 template <class numtyp, class acctyp>
 int UFMT::bytes_per_atom(const int max_nbors) const {
   return this->bytes_per_atom_atomic(max_nbors);
@@ -46,9 +46,9 @@ int UFMT::bytes_per_atom(const int max_nbors) const {
 
 template <class numtyp, class acctyp>
 int UFMT::init(const int ntypes,
-                          double **host_cutsq, double **host_uf1, 
-                          double **host_uf2, double **host_uf3, 
-                          double **host_uf4, double **host_offset, 
+                          double **host_cutsq, double **host_uf1,
+                          double **host_uf2, double **host_uf3,
+                          double **host_offset,
                           double *host_special_lj, const int nlocal,
                           const int nall, const int max_nbors,
                           const int maxspecial, const double cell_size,
@@ -78,11 +78,11 @@ int UFMT::init(const int ntypes,
 
   uf1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
   this->atom->type_pack4(ntypes,lj_types,uf1,host_write,host_uf1,host_uf2,
-			 host_cutsq);
+                         host_cutsq);
 
   uf3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
-  this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf4,
-		         host_offset);
+  this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf2,
+                         host_offset);
 
   UCL_H_Vec<double> dview;
   sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
@@ -96,18 +96,17 @@ int UFMT::init(const int ntypes,
 
 template <class numtyp, class acctyp>
 void UFMT::reinit(const int ntypes, double **host_cutsq, double **host_uf1,
-                 double **host_uf2, double **host_uf3,
-                 double **host_uf4, double **host_offset) {
+                 double **host_uf2, double **host_uf3, double **host_offset) {
   // Allocate a host write buffer for data initialization
   UCL_H_Vec<numtyp> host_write(_lj_types*_lj_types*32,*(this->ucl_device),
                                UCL_WRITE_ONLY);
-  
+
   for (int i=0; i<_lj_types*_lj_types; i++)
     host_write[i]=0.0;
-  
+
   this->atom->type_pack4(ntypes,_lj_types,uf1,host_write,host_uf1,host_uf2,
                          host_cutsq);
-  this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf4,
+  this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf2,
                          host_offset);
 }
 
@@ -145,7 +144,7 @@ void UFMT::loop(const bool _eflag, const bool _vflag) {
     vflag=1;
   else
     vflag=0;
-  
+
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -157,12 +156,12 @@ void UFMT::loop(const bool _eflag, const bool _vflag) {
     this->k_pair_fast.run(&this->atom->x, &uf1, &uf3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
-                          &vflag, &ainum, &nbor_pitch, 
+                          &vflag, &ainum, &nbor_pitch,
                           &this->_threads_per_atom);
   } else {
     this->k_pair.set_size(GX,BX);
     this->k_pair.run(&this->atom->x, &uf1, &uf3, &_lj_types, &sp_lj,
-                     &this->nbor->dev_nbor, &this->_nbor_data->begin(), 
+                     &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                      &this->ans->force, &this->ans->engv, &eflag, &vflag,
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
diff --git a/lib/gpu/lal_ufm.h b/lib/gpu/lal_ufm.h
index 65ee15d5b5..14b96bcc86 100644
--- a/lib/gpu/lal_ufm.h
+++ b/lib/gpu/lal_ufm.h
@@ -10,7 +10,7 @@
     This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
  __________________________________________________________________________
 
-    begin                : 
+    begin                :
     email                :  pl.rodolfo@gmail.com
                             dekoning@ifi.unicamp.br
  ***************************************************************************/
@@ -32,7 +32,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
   /** \param max_nbors initial number of rows in the neighbor matrix
     * \param cell_size cutoff + skin
     * \param gpu_split fraction of particles handled by device
-    * 
+    *
     * Returns:
     * -  0 if successful
     * - -1 if fix gpu not found
@@ -41,16 +41,15 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
     * - -5 Double precision is not supported on card **/
   int init(const int ntypes, double **host_cutsq,
            double **host_uf1, double **host_uf2, double **host_uf3,
-           double **host_uf4, double **host_offset, double *host_special_lj,
-           const int nlocal, const int nall, const int max_nbors, 
-           const int maxspecial, const double cell_size, 
+           double **host_offset, double *host_special_lj,
+           const int nlocal, const int nall, const int max_nbors,
+           const int maxspecial, const double cell_size,
            const double gpu_split, FILE *screen);
-  
+
   /// Send updated coeffs from host to device (to be compatible with fix adapt)
-  void reinit(const int ntypes, double **host_cutsq,
-              double **host_uf1, double **host_uf2, double **host_uf3,
-              double **host_uf4, double **host_offset);
-  
+  void reinit(const int ntypes, double **host_cutsq, double **host_uf1,
+              double **host_uf2, double **host_uf3, double **host_offset);
+
   /// Clear all host and device data
   /** \note This is called at the beginning of the init() routine **/
   void clear();
@@ -65,7 +64,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
 
   /// uf1.x = uf1, uf1.y = uf2, uf1.z = cutsq
   UCL_D_Vec<numtyp4> uf1;
-  /// uf3.x = uf3, uf3.y = uf4, uf3.z = offset
+  /// uf3.x = uf3, uf3.y = uf2, uf3.z = offset
   UCL_D_Vec<numtyp4> uf3;
   /// Special LJ values
   UCL_D_Vec<numtyp> sp_lj;
@@ -73,7 +72,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
   /// If atom type constants fit in shared memory, use fast kernels
   bool shared_types;
 
-  /// Number of atom types 
+  /// Number of atom types
   int _lj_types;
 
  private:
diff --git a/lib/gpu/lal_ufm_ext.cpp b/lib/gpu/lal_ufm_ext.cpp
index dd476ec3fa..12809a28fb 100644
--- a/lib/gpu/lal_ufm_ext.cpp
+++ b/lib/gpu/lal_ufm_ext.cpp
@@ -10,7 +10,7 @@
     This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
  __________________________________________________________________________
 
-    begin                : 
+    begin                :
     email                : pl.rodolfo@gmail.com
                            dekoning@ifi.unicamp.br
  ***************************************************************************/
@@ -30,10 +30,10 @@ static UFM<PRECISION,ACC_PRECISION> UFMLMF;
 // Allocate memory on host and device and copy constants to device
 // ---------------------------------------------------------------------------
 int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
-                 double **host_uf2, double **host_uf3, double **host_uf4,
-                 double **offset, double *special_lj, const int inum, const int nall,
-		 const int max_nbors,  const int maxspecial, const double cell_size,
-		 int &gpu_mode, FILE *screen) {
+                 double **host_uf2, double **host_uf3, double **offset,
+                 double *special_lj, const int inum, const int nall,
+                 const int max_nbors,  const int maxspecial, const double cell_size,
+                 int &gpu_mode, FILE *screen) {
   UFMLMF.clear();
   gpu_mode=UFMLMF.device->gpu_mode();
   double gpu_split=UFMLMF.device->particle_split();
@@ -57,8 +57,8 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
   int init_ok=0;
   if (world_me==0)
     init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
-                       host_uf4, offset, special_lj, inum, nall, 300,
-                       maxspecial, cell_size, gpu_split, screen);
+                        offset, special_lj, inum, nall, 300,
+                        maxspecial, cell_size, gpu_split, screen);
 
   UFMLMF.device->world_barrier();
   if (message)
@@ -74,12 +74,12 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4,
+      init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
                          offset, special_lj, inum, nall, 300, maxspecial,
                          cell_size, gpu_split, screen);
 
     UFMLMF.device->gpu_barrier();
-    if (message) 
+    if (message)
       fprintf(screen,"Done.\n");
   }
   if (message)
@@ -94,19 +94,18 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
 // Copy updated coeffs from host to device
 // ---------------------------------------------------------------------------
 void ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
-                    double **host_uf2, double **host_uf3, double **host_uf4,
-                    double **offset) {
+                    double **host_uf2, double **host_uf3, double **offset) {
   int world_me=UFMLMF.device->world_me();
   int gpu_rank=UFMLMF.device->gpu_rank();
   int procs_per_gpu=UFMLMF.device->procs_per_gpu();
-  
+
   if (world_me==0)
-    UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
+    UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, offset);
   UFMLMF.device->world_barrier();
-  
+
   for (int i=0; i<procs_per_gpu; i++) {
     if (gpu_rank==i && world_me!=0)
-      UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
+      UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, offset);
     UFMLMF.device->gpu_barrier();
   }
 }
@@ -125,8 +124,8 @@ int ** ufml_gpu_compute_n(const int ago, const int inum_full,
   return UFMLMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
                        subhi, tag, nspecial, special, eflag, vflag, eatom,
                        vatom, host_start, ilist, jnum, cpu_time, success);
-}  
-			
+}
+
 void ufml_gpu_compute(const int ago, const int inum_full, const int nall,
                      double **host_x, int *host_type, int *ilist, int *numj,
                      int **firstneigh, const bool eflag, const bool vflag,
diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp
index cea898b050..2b4cc2269f 100644
--- a/src/GPU/pair_ufm_gpu.cpp
+++ b/src/GPU/pair_ufm_gpu.cpp
@@ -43,13 +43,13 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
-                 double **host_uf2, double **host_uf3, double **host_uf4,
+                 double **host_uf2, double **host_uf3,
                  double **offset, double *special_lj, const int nlocal,
                  const int nall, const int max_nbors, const int maxspecial,
                  const double cell_size, int &gpu_mode, FILE *screen);
 
 int ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
-                   double **host_uf2, double **host_uf3, double **host_uf4,
+                   double **host_uf2, double **host_uf3,
                    double **offset);
 
 void ufml_gpu_clear();
@@ -166,7 +166,7 @@ void PairUFMGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
-  int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4,
+  int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3,
                              offset, force->special_lj, atom->nlocal,
                              atom->nlocal+atom->nghost, 300, maxspecial,
                              cell_size, gpu_mode, screen);
@@ -185,7 +185,7 @@ void PairUFMGPU::reinit()
 {
   Pair::reinit();
 
-  ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4, offset);
+  ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, offset);
 }
 
 /* ---------------------------------------------------------------------- */

From 9bc1da64fbdf86646ddef57674b305e1160edfab Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 08:42:36 -0400
Subject: [PATCH 033/122] pair style gauss does not apply special_bonds

---
 src/USER-OMP/pair_gauss_omp.cpp | 14 +++-----------
 1 file changed, 3 insertions(+), 11 deletions(-)

diff --git a/src/USER-OMP/pair_gauss_omp.cpp b/src/USER-OMP/pair_gauss_omp.cpp
index 59c864afda..103a766614 100644
--- a/src/USER-OMP/pair_gauss_omp.cpp
+++ b/src/USER-OMP/pair_gauss_omp.cpp
@@ -80,8 +80,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
 double PairGaussOMP::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,r2inv,forcelj,factor_lj;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,rsq;
   int *ilist,*jlist,*numneigh,**firstneigh;
   int occ = 0;
 
@@ -91,7 +90,6 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
   dbl3_t * _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;
@@ -113,7 +111,6 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j].x;
@@ -129,10 +126,7 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
         if (eflag_global && rsq < 0.5/b[itype][jtype]) occ++;
 
       if (rsq < cutsq[itype][jtype]) {
-        r2inv = 1.0/rsq;
-        forcelj = - 2.0*a[itype][jtype]*b[itype][jtype] * sqrt(rsq) *
-          exp(-b[itype][jtype]*rsq);
-        fpair = factor_lj*forcelj*r2inv;
+        fpair = -2.0*a[itype][jtype]*b[itype][jtype]*exp(-b[itype][jtype]*rsq);
 
         fxtmp += delx*fpair;
         fytmp += dely*fpair;
@@ -143,11 +137,9 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
           f[j].z -= delz*fpair;
         }
 
-        if (EFLAG) {
+        if (EFLAG)
           evdwl = -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) -
                     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);

From 865e853a419cf11b156e699b4ec6749fe2b978f4 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Mon, 3 Aug 2020 10:37:45 -0400
Subject: [PATCH 034/122] Refactor check_tests.py

---
 unittest/force-styles/check_tests.py | 244 ++++++++++++---------------
 1 file changed, 111 insertions(+), 133 deletions(-)

diff --git a/unittest/force-styles/check_tests.py b/unittest/force-styles/check_tests.py
index 1ea9e687b5..9adc66044e 100755
--- a/unittest/force-styles/check_tests.py
+++ b/unittest/force-styles/check_tests.py
@@ -1,16 +1,13 @@
 #!/usr/bin/env python3
-
-from __future__ import print_function
+import os, re, sys
 from glob import glob
 from argparse import ArgumentParser
-import os, re, sys
 
 parser = ArgumentParser(prog='check_tests.py',
                         description="Check force tests for completeness")
 
 parser.add_argument("-v", "--verbose",
-                    action='store_const',
-                    const=True, default=False,
+                    action='store_true',
                     help="Enable verbose output")
 
 parser.add_argument("-t", "--tests",
@@ -20,30 +17,32 @@ parser.add_argument("-s", "--src",
 
 args = parser.parse_args()
 verbose = args.verbose
-src = args.src
-tests = args.tests
+src_dir = args.src
+tests_dir = args.tests
 
-if not src:
-  src = os.path.join('.','..','..','src')
+LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..'))
 
-if not tests:
-  tests = os.path.join(src,'..','unittest','force-styles','tests')
+if not src_dir:
+    src_dir = os.path.join(LAMMPS_DIR , 'src')
+
+if not tests_dir:
+    tests_dir = os.path.join(LAMMPS_DIR, 'unittest', 'force-styles', 'tests')
 
 try:
-  src = os.path.abspath(os.path.expanduser(src))
-  tests = os.path.abspath(os.path.expanduser(tests))
+    src_dir = os.path.abspath(os.path.expanduser(src_dir))
+    tests_dir = os.path.abspath(os.path.expanduser(tests_dir))
 except:
-  parser.print_help()
-  sys.exit(1)
+    parser.print_help()
+    sys.exit(1)
 
-if not os.path.isdir(src):
-    sys.exit("LAMMPS source path %s does not exist" % src)
+if not os.path.isdir(src_dir):
+    sys.exit(f"LAMMPS source path {src_dir} does not exist")
 
-if not os.path.isdir(tests):
-    sys.exit("LAMMPS test inputs path %s does not exist" % tests)
+if not os.path.isdir(tests_dir):
+    sys.exit(f"LAMMPS test inputs path {tests_dir} does not exist")
 
-headers = glob(os.path.join(src, '*', '*.h'))
-headers += glob(os.path.join(src, '*.h'))
+headers = glob(os.path.join(src_dir, '*', '*.h'))
+headers += glob(os.path.join(src_dir, '*.h'))
 
 angle = {}
 bond = {}
@@ -54,9 +53,8 @@ fix = {}
 improper = {}
 kspace = {}
 pair = {}
-total = 0
 
-upper = re.compile("[A-Z]+")
+style_pattern = re.compile("(.+)Style\((.+),(.+)\)")
 gpu = re.compile("(.+)/gpu$")
 intel = re.compile("(.+)/intel$")
 kokkos = re.compile("(.+)/kk$")
@@ -65,130 +63,110 @@ omp = re.compile("(.+)/omp$")
 opt = re.compile("(.+)/opt$")
 removed = re.compile("(.*)Deprecated$")
 
-def register_style(list,style,info):
-    if style in list.keys():
-        list[style]['gpu'] += info['gpu']
-        list[style]['intel'] += info['intel']
-        list[style]['kokkos'] += info['kokkos']
-        list[style]['omp'] += info['omp']
-        list[style]['opt'] += info['opt']
-        list[style]['removed'] += info['removed']
+def register_style(styles, name, info):
+    if name in styles:
+        styles[name]['gpu'] += info['gpu']
+        styles[name]['intel'] += info['intel']
+        styles[name]['kokkos'] += info['kokkos']
+        styles[name]['omp'] += info['omp']
+        styles[name]['opt'] += info['opt']
+        styles[name]['removed'] += info['removed']
     else:
-        list[style] = info
+        styles[name] = info
 
-def add_suffix(list,style):
-    suffix = ""
-    if list[style]['gpu']:
-        suffix += 'g'
-    if list[style]['intel']:
-        suffix += 'i'
-    if list[style]['kokkos']:
-        suffix += 'k'
-    if list[style]['omp']:
-        suffix += 'o'
-    if list[style]['opt']:
-        suffix += 't'
-    if suffix:
-        return style + ' (' + suffix + ')'
-    else:
-        return style
+print("Parsing style names from C++ tree in: ", src_dir)
 
-print("Parsing style names from C++ tree in: ",src)
+for header in headers:
+    if verbose: print("Checking ", header)
+    with open(header) as f:
+        for line in f:
+            matches = style_pattern.findall(line)
 
-for h in headers:
-    if verbose: print("Checking ", h)
-    fp = open(h)
-    text = fp.read()
-    fp.close()
-    matches = re.findall("(.+)Style\((.+),(.+)\)",text,re.MULTILINE)
-    for m in matches:
+            for m in matches:
+                # skip over internal styles w/o explicit documentation
+                style = m[1]
+                if style.isupper():
+                    continue
 
-        # skip over internal styles w/o explicit documentation
-        style = m[1]
-        total += 1
-        if upper.match(style):
-            continue
+                # detect, process, and flag suffix styles:
+                info = { 'kokkos':  0, 'gpu':     0, 'intel':   0, \
+                         'omp':     0, 'opt':     0, 'removed': 0 }
+                suffix = kokkos_skip.match(style)
+                if suffix:
+                    continue
+                suffix = gpu.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['gpu'] = 1
+                suffix = intel.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['intel'] = 1
+                suffix = kokkos.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['kokkos'] = 1
+                suffix = omp.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['omp'] = 1
+                suffix = opt.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['opt'] = 1
+                deprecated = removed.match(m[2])
+                if deprecated:
+                    info['removed'] = 1
 
-        # detect, process, and flag suffix styles:
-        info = { 'kokkos':  0, 'gpu':     0, 'intel':   0, \
-                 'omp':     0, 'opt':     0, 'removed': 0 }
-        suffix = kokkos_skip.match(style)
-        if suffix:
-            continue
-        suffix = gpu.match(style)
-        if suffix:
-            style = suffix.groups()[0]
-            info['gpu'] = 1
-        suffix = intel.match(style)
-        if suffix:
-            style = suffix.groups()[0]
-            info['intel'] = 1
-        suffix = kokkos.match(style)
-        if suffix:
-            style = suffix.groups()[0]
-            info['kokkos'] = 1
-        suffix = omp.match(style)
-        if suffix:
-            style = suffix.groups()[0]
-            info['omp'] = 1
-        suffix = opt.match(style)
-        if suffix:
-            style = suffix.groups()[0]
-            info['opt'] = 1
-        deprecated = removed.match(m[2])
-        if deprecated:
-            info['removed'] = 1
-
-        # register style and suffix flags
-        if m[0] == 'Angle':
-            register_style(angle,style,info)
-        elif m[0] == 'Bond':
-            register_style(bond,style,info)
-        elif m[0] == 'Dihedral':
-            register_style(dihedral,style,info)
-        elif m[0] == 'Improper':
-            register_style(improper,style,info)
-        elif m[0] == 'KSpace':
-            register_style(kspace,style,info)
-        elif m[0] == 'Pair':
-            register_style(pair,style,info)
+                # register style and suffix flags
+                if m[0] == 'Angle':
+                    register_style(angle,style,info)
+                elif m[0] == 'Bond':
+                    register_style(bond,style,info)
+                elif m[0] == 'Dihedral':
+                    register_style(dihedral,style,info)
+                elif m[0] == 'Improper':
+                    register_style(improper,style,info)
+                elif m[0] == 'KSpace':
+                    register_style(kspace,style,info)
+                elif m[0] == 'Pair':
+                    register_style(pair,style,info)
 
 
-counter = 0
 
-def check_tests(name,list,yaml,search,skip=()):
-    num = 0
-    yaml_files = glob(os.path.join(tests, yaml))
-    styles = []
-    missing = []
+def check_tests(name,styles,yaml,search,skip=()):
+    yaml_files = glob(os.path.join(tests_dir, yaml))
+    tests = set()
+    missing = set()
+    search_pattern = re.compile(search)
     for y in yaml_files:
         if verbose: print("Checking: ",y)
-        fp = open(y)
-        text = fp.read()
-        fp.close()
-        matches = re.findall(search,text,re.MULTILINE)
-        for m in matches:
-            if m[1] == 'hybrid' or m[1] == 'hybrid/overlay':
-                for s in m[0].split():
-                    if s in list.keys():
-                        styles.append(s)
-            else:
-                styles.append(m[1])
-    for s in list.keys():
+        with open(y) as f:
+            for line in f:
+                matches = search_pattern.findall(line)
+                for m in matches:
+                    if m[1] == 'hybrid' or m[1] == 'hybrid/overlay':
+                        for s in m[0].split():
+                            if s in styles:
+                                tests.add(s)
+                    else:
+                        tests.add(m[1])
+    for s in styles:
         # known undocumented aliases we need to skip
         if s in skip: continue
-        if not s in styles:
-            if not list[s]['removed']:
+        if not s in tests:
+            if not styles[s]['removed']:
                 if verbose: print("No test for %s style %s" % (name,s))
-                num += 1
-                missing.append(s)
-    total = len(list)
-    print("\nTests available for %s styles: %d of %d"
-          % (name,total - num, total))
-    missing.sort()
-    print("No tests for: ", missing)
-    return num
+                missing.add(s)
 
+    num_missing = len(missing)
+    total = len(styles)
+    num_tests = total - num_missing
+    print(f"\nTests available for {name} styles: {num_tests} of {total}")
+    print("No tests for: ", list(missing))
+    return num_missing
+
+counter = 0
 counter += check_tests('pair',pair,'*-pair-*.yaml',
                        '.*pair_style:\s*((\S+).*)?',skip=('meam','lj/sf'))
 counter += check_tests('bond',bond,'bond-*.yaml',
@@ -203,4 +181,4 @@ counter += check_tests('kspace',kspace,'kspace-*.yaml',
                        '.*kspace_style\s*((\S+).*)?')
 
 total = len(pair)+len(bond)+len(angle)+len(dihedral)+len(improper)+len(kspace)
-print("\nTotal tests missing: %d of %d" % (counter, total))
+print(f"\nTotal tests missing: {counter} of {total}")

From d09d40af9df483d9b600bf423a6bd8d5c710918a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 11:36:02 -0400
Subject: [PATCH 035/122] make check for alternate linke more restrictive: also
 check for linker binary.

---
 cmake/Modules/Testing.cmake | 15 +++++++++------
 1 file changed, 9 insertions(+), 6 deletions(-)

diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake
index 29f8b61802..6d2f39b0f3 100644
--- a/cmake/Modules/Testing.cmake
+++ b/cmake/Modules/Testing.cmake
@@ -23,14 +23,17 @@ if(ENABLE_TESTING)
         OR (${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
       include(CheckCXXCompilerFlag)
       set(CMAKE_CUSTOM_LINKER_DEFAULT default)
-      check_cxx_compiler_flag(-fuse-ld=lld HAVE_LLD_LINKER)
-      check_cxx_compiler_flag(-fuse-ld=gold HAVE_GOLD_LINKER)
-      check_cxx_compiler_flag(-fuse-ld=bfd HAVE_BFD_LINKER)
-      if(HAVE_LLD_LINKER)
+      check_cxx_compiler_flag(-fuse-ld=lld HAVE_LLD_LINKER_FLAG)
+      check_cxx_compiler_flag(-fuse-ld=gold HAVE_GOLD_LINKER_FLAG)
+      check_cxx_compiler_flag(-fuse-ld=bfd HAVE_BFD_LINKER_FLAG)
+      find_program(HAVE_LLD_LINKER_BIN lld ld.lld)
+      find_program(HAVE_GOLD_LINKER_BIN ld.gold)
+      find_program(HAVE_BFD_LINKER_BIN ld.bfd)
+      if(HAVE_LLD_LINKER_FLAG AND HAVE_LLD_LINKER_BIN)
         set(CMAKE_CUSTOM_LINKER_DEFAULT lld)
-      elseif(HAVE_GOLD_LINKER)
+      elseif(HAVE_GOLD_LINKER_FLAG AND HAVE_GOLD_LINKER_BIN)
         set(CMAKE_CUSTOM_LINKER_DEFAULT gold)
-      elseif(HAVE_BFD_LINKER)
+      elseif(HAVE_BFD_LINKER_FLAG AND HAVE_BFD_LINKER_BIN)
         set(CMAKE_CUSTOM_LINKER_DEFAULT bfd)
       endif()
       set(CMAKE_CUSTOM_LINKER_VALUES lld gold bfd default)

From 4549493145762473079844283f1d950894d74a37 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Mon, 3 Aug 2020 13:47:40 -0400
Subject: [PATCH 036/122] Refactor check-packages.py

---
 doc/utils/check-packages.py | 104 +++++++++++++++++++-----------------
 1 file changed, 54 insertions(+), 50 deletions(-)

diff --git a/doc/utils/check-packages.py b/doc/utils/check-packages.py
index 52d527fd95..de64142c04 100755
--- a/doc/utils/check-packages.py
+++ b/doc/utils/check-packages.py
@@ -1,16 +1,14 @@
 #!/usr/bin/env python3
 
-from __future__ import print_function
+import os, re, sys
 from glob import glob
 from argparse import ArgumentParser
-import os, re, sys
 
 parser = ArgumentParser(prog='check-packages.py',
                         description="Check package table completeness")
 
 parser.add_argument("-v", "--verbose",
-                    action='store_const',
-                    const=True, default=False,
+                    action='store_true',
                     help="Enable verbose output")
 
 parser.add_argument("-d", "--doc",
@@ -20,20 +18,28 @@ parser.add_argument("-s", "--src",
 
 args = parser.parse_args()
 verbose = args.verbose
-src = args.src
-doc = args.doc
+src_dir = args.src
+doc_dir = args.doc
 
-if not args.src or not args.doc:
-  parser.print_help()
-  sys.exit(1)
+LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..'))
 
-if not os.path.isdir(src):
-    sys.exit("LAMMPS source path %s does not exist" % src)
+if not src_dir:
+    src_dir = os.path.join(LAMMPS_DIR , 'src')
 
-if not os.path.isdir(doc):
-    sys.exit("LAMMPS documentation source path %s does not exist" % doc)
+if not doc_dir:
+    doc_dir = os.path.join(LAMMPS_DIR, 'doc', 'src')
 
-pkgdirs = glob(os.path.join(src, '[A-Z][A-Z]*'))
+if not src_dir or not doc_dir:
+    parser.print_help()
+    sys.exit(1)
+
+if not os.path.isdir(src_dir):
+    sys.exit(f"LAMMPS source path {src_dir} does not exist")
+
+if not os.path.isdir(doc_dir):
+    sys.exit(f"LAMMPS documentation source path {doc_dir} does not exist")
+
+pkgdirs = glob(os.path.join(src_dir, '[A-Z][A-Z]*'))
 dirs = re.compile(".*/([0-9A-Z-]+)$")
 user = re.compile("USER-.*")
 
@@ -45,53 +51,51 @@ usrpkg = []
 # folder, and is not called 'MAKE' is a package 
 
 for d in pkgdirs:
-  pkg = dirs.match(d).group(1)
-  if not os.path.isdir(os.path.join(src,pkg)): continue
-  if pkg in ['DEPEND','MAKE','STUBS']: continue
-  if user.match(pkg):
-    usrpkg.append(pkg)
-  else:
-    stdpkg.append(pkg)
+    pkg = dirs.match(d).group(1)
+    if not os.path.isdir(os.path.join(src_dir, pkg)): continue
+    if pkg in ['DEPEND','MAKE','STUBS']: continue
+    if user.match(pkg):
+        usrpkg.append(pkg)
+    else:
+        stdpkg.append(pkg)
 
-print("Found %d standard and %d user packages" % (len(stdpkg),len(usrpkg)))
+print(f"Found {len(stdpkg)} standard and {len(usrpkg)} user packages")
 
 counter = 0
-fp = open(os.path.join(doc,'Packages_standard.rst'))
-text = fp.read()
-fp.close()
-matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`',text,re.MULTILINE)
+
+with open(os.path.join(doc_dir, 'Packages_standard.rst')) as fp:
+    text = fp.read()
+
+matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`', text, re.MULTILINE)
 for p in stdpkg:
   if not p in matches:
-    ++counter
-    print("Standard package %s missing in Packages_standard.rst"
-          % p)
+    counter += 1
+    print(f"Standard package {p} missing in Packages_standard.rst")
 
-fp = open(os.path.join(doc,'Packages_user.rst'))
-text = fp.read()
-fp.close()
-matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`',text,re.MULTILINE)
+with open(os.path.join(doc_dir, 'Packages_user.rst')) as fp:
+    text = fp.read()
+
+matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`', text, re.MULTILINE)
 for p in usrpkg:
   if not p in matches:
-    ++counter
-    print("User package %s missing in Packages_user.rst"
-          % p)
+    counter += 1
+    print(f"User package {p} missing in Packages_user.rst")
 
-fp = open(os.path.join(doc,'Packages_details.rst'))
-text = fp.read()
-fp.close()
-matches = re.findall(':ref:`([A-Z0-9]+) <PKG-\\1>`',text,re.MULTILINE)
+with open(os.path.join(doc_dir, 'Packages_details.rst')) as fp:
+    text = fp.read()
+
+matches = re.findall(':ref:`([A-Z0-9]+) <PKG-\\1>`', text, re.MULTILINE)
 for p in stdpkg:
-  if not p in matches:
-    ++counter
-    print("Standard package %s missing in Packages_details.rst"
-          % p)
-matches = re.findall(':ref:`(USER-[A-Z0-9]+) <PKG-\\1>`',text,re.MULTILINE)
+    if not p in matches:
+        counter += 1
+        print(f"Standard package {p} missing in Packages_details.rst")
+
+matches = re.findall(':ref:`(USER-[A-Z0-9]+) <PKG-\\1>`', text, re.MULTILINE)
 for p in usrpkg:
-  if not p in matches:
-    ++counter
-    print("User package %s missing in Packages_details.rst"
-          % p)
+    if not p in matches:
+        counter +=1 
+        print(f"User package {p} missing in Packages_details.rst")
 
 if counter:
-    print("Found %d issue(s) with package lists" % counter)
+    print(f"Found {counter} issue(s) with package lists")
 

From f9d1a914fbb257aea19e1e33617b3e679f60fdd8 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Mon, 3 Aug 2020 13:49:37 -0400
Subject: [PATCH 037/122] Update check-packages.py

---
 doc/utils/check-packages.py | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/utils/check-packages.py b/doc/utils/check-packages.py
index de64142c04..339d584c59 100755
--- a/doc/utils/check-packages.py
+++ b/doc/utils/check-packages.py
@@ -66,7 +66,7 @@ counter = 0
 with open(os.path.join(doc_dir, 'Packages_standard.rst')) as fp:
     text = fp.read()
 
-matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`', text, re.MULTILINE)
+matches = set(re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`', text, re.MULTILINE))
 for p in stdpkg:
   if not p in matches:
     counter += 1
@@ -75,7 +75,7 @@ for p in stdpkg:
 with open(os.path.join(doc_dir, 'Packages_user.rst')) as fp:
     text = fp.read()
 
-matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`', text, re.MULTILINE)
+matches = set(re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`', text, re.MULTILINE))
 for p in usrpkg:
   if not p in matches:
     counter += 1
@@ -84,13 +84,13 @@ for p in usrpkg:
 with open(os.path.join(doc_dir, 'Packages_details.rst')) as fp:
     text = fp.read()
 
-matches = re.findall(':ref:`([A-Z0-9]+) <PKG-\\1>`', text, re.MULTILINE)
+matches = set(re.findall(':ref:`([A-Z0-9]+) <PKG-\\1>`', text, re.MULTILINE))
 for p in stdpkg:
     if not p in matches:
         counter += 1
         print(f"Standard package {p} missing in Packages_details.rst")
 
-matches = re.findall(':ref:`(USER-[A-Z0-9]+) <PKG-\\1>`', text, re.MULTILINE)
+matches = set(re.findall(':ref:`(USER-[A-Z0-9]+) <PKG-\\1>`', text, re.MULTILINE))
 for p in usrpkg:
     if not p in matches:
         counter +=1 

From d0be21941939e7445d9c9cc19921240806e38390 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Mon, 3 Aug 2020 14:26:55 -0400
Subject: [PATCH 038/122] Refactor check-styles.py

---
 doc/utils/check-styles.py | 275 +++++++++++++++++++-------------------
 1 file changed, 138 insertions(+), 137 deletions(-)

diff --git a/doc/utils/check-styles.py b/doc/utils/check-styles.py
index 40e6109f5b..603f312e9d 100755
--- a/doc/utils/check-styles.py
+++ b/doc/utils/check-styles.py
@@ -1,16 +1,14 @@
 #!/usr/bin/env python3
 
-from __future__ import print_function
+import os, re, sys
 from glob import glob
 from argparse import ArgumentParser
-import os, re, sys
 
 parser = ArgumentParser(prog='check-styles.py',
                         description="Check style table completeness")
 
 parser.add_argument("-v", "--verbose",
-                    action='store_const',
-                    const=True, default=False,
+                    action='store_true',
                     help="Enable verbose output")
 
 parser.add_argument("-d", "--doc",
@@ -20,21 +18,29 @@ parser.add_argument("-s", "--src",
 
 args = parser.parse_args()
 verbose = args.verbose
-src = args.src
-doc = args.doc
+src_dir = args.src
+doc_dir = args.doc
 
-if not args.src or not args.doc:
+LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..'))
+
+if not src_dir:
+    src_dir = os.path.join(LAMMPS_DIR , 'src')
+
+if not doc_dir:
+    doc_dir = os.path.join(LAMMPS_DIR, 'doc', 'src')
+
+if not src_dir or not doc_dir:
   parser.print_help()
   sys.exit(1)
 
-if not os.path.isdir(src):
-    sys.exit("LAMMPS source path %s does not exist" % src)
+if not os.path.isdir(src_dir):
+    sys.exit(f"LAMMPS source path {src_dir} does not exist")
 
-if not os.path.isdir(doc):
-    sys.exit("LAMMPS documentation source path %s does not exist" % doc)
+if not os.path.isdir(doc_dir):
+    sys.exit(f"LAMMPS documentation source path {doc_dir} does not exist")
 
-headers = glob(os.path.join(src, '*', '*.h'))
-headers += glob(os.path.join(src, '*.h'))
+headers = glob(os.path.join(src_dir, '*', '*.h'))
+headers += glob(os.path.join(src_dir, '*.h'))
 
 angle = {}
 atom = {}
@@ -54,6 +60,7 @@ reader = {}
 region = {}
 total = 0
 
+style_pattern = re.compile(r"(.+)Style\((.+),(.+)\)")
 upper = re.compile("[A-Z]+")
 gpu = re.compile("(.+)/gpu$")
 intel = re.compile("(.+)/intel$")
@@ -63,132 +70,125 @@ omp = re.compile("(.+)/omp$")
 opt = re.compile("(.+)/opt$")
 removed = re.compile("(.*)Deprecated$")
 
-def register_style(list,style,info):
-    if style in list.keys():
-        list[style]['gpu'] += info['gpu']
-        list[style]['intel'] += info['intel']
-        list[style]['kokkos'] += info['kokkos']
-        list[style]['omp'] += info['omp']
-        list[style]['opt'] += info['opt']
-        list[style]['removed'] += info['removed']
+def register_style(styles, name, info):
+    if name in styles:
+        for key, value in info.items():
+            styles[name][key] += value
     else:
-        list[style] = info
+        styles[name] = info
 
-def add_suffix(list,style):
+def add_suffix(styles, name):
     suffix = ""
-    if list[style]['gpu']:
+    if styles[name]['gpu']:
         suffix += 'g'
-    if list[style]['intel']:
+    if styles[name]['intel']:
         suffix += 'i'
-    if list[style]['kokkos']:
+    if styles[name]['kokkos']:
         suffix += 'k'
-    if list[style]['omp']:
+    if styles[name]['omp']:
         suffix += 'o'
-    if list[style]['opt']:
+    if styles[name]['opt']:
         suffix += 't'
     if suffix:
-        return style + ' (' + suffix + ')'
+        return f"{name} ({suffix})"
     else:
-        return style
+        return name
+
+def check_style(filename, dirname, pattern, styles, name, suffix=False, skip=set()):
+    with open(os.path.join(dirname, filename)) as f:
+        text = f.read()
+
+    matches = re.findall(pattern, text, re.MULTILINE)
 
-def check_style(file,dir,pattern,list,name,suffix=False,skip=()):
-    f = os.path.join(dir, file)
-    fp = open(f)
-    text = fp.read()
-    fp.close()
-    matches = re.findall(pattern,text,re.MULTILINE)
     counter = 0
-    for c in list.keys():
+    for c in styles:
         # known undocumented aliases we need to skip
         if c in skip: continue
         s = c
-        if suffix: s = add_suffix(list,c)
+        if suffix: s = add_suffix(styles, c)
         if not s in matches:
-            if not list[c]['removed']:
-                print("%s style entry %s" % (name,s),
-                      "is missing or incomplete in %s" % file)
+            if not styles[c]['removed']:
+                print(f"{name} style entry {s} is missing or incomplete in {filename}")
                 counter += 1
     return counter
 
-for h in headers:
-    if verbose: print("Checking ", h)
-    fp = open(h)
-    text = fp.read()
-    fp.close()
-    matches = re.findall("(.+)Style\((.+),(.+)\)",text,re.MULTILINE)
-    for m in matches:
+for header in headers:
+    if verbose: print("Checking ", header)
+    with open(header) as f:
+        for line in f:
+            matches = style_pattern.findall(line)
+            for m in matches:
+                # skip over internal styles w/o explicit documentation
+                style = m[1]
+                total += 1
+                if upper.match(style):
+                    continue
 
-        # skip over internal styles w/o explicit documentation
-        style = m[1]
-        total += 1
-        if upper.match(style):
-            continue
+                # detect, process, and flag suffix styles:
+                info = { 'kokkos':  0, 'gpu':     0, 'intel':   0, \
+                        'omp':     0, 'opt':     0, 'removed': 0 }
+                suffix = kokkos_skip.match(style)
+                if suffix:
+                    continue
+                suffix = gpu.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['gpu'] = 1
+                suffix = intel.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['intel'] = 1
+                suffix = kokkos.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['kokkos'] = 1
+                suffix = omp.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['omp'] = 1
+                suffix = opt.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['opt'] = 1
+                deprecated = removed.match(m[2])
+                if deprecated:
+                    info['removed'] = 1
 
-        # detect, process, and flag suffix styles:
-        info = { 'kokkos':  0, 'gpu':     0, 'intel':   0, \
-                 'omp':     0, 'opt':     0, 'removed': 0 }
-        suffix = kokkos_skip.match(style)
-        if suffix:
-            continue
-        suffix = gpu.match(style)
-        if suffix:
-            style = suffix.groups()[0]
-            info['gpu'] = 1
-        suffix = intel.match(style)
-        if suffix:
-            style = suffix.groups()[0]
-            info['intel'] = 1
-        suffix = kokkos.match(style)
-        if suffix:
-            style = suffix.groups()[0]
-            info['kokkos'] = 1
-        suffix = omp.match(style)
-        if suffix:
-            style = suffix.groups()[0]
-            info['omp'] = 1
-        suffix = opt.match(style)
-        if suffix:
-            style = suffix.groups()[0]
-            info['opt'] = 1
-        deprecated = removed.match(m[2])
-        if deprecated:
-            info['removed'] = 1
-
-        # register style and suffix flags
-        if m[0] == 'Angle':
-            register_style(angle,style,info)
-        elif m[0] == 'Atom':
-            register_style(atom,style,info)
-        elif m[0] == 'Body':
-            register_style(body,style,info)
-        elif m[0] == 'Bond':
-            register_style(bond,style,info)
-        elif m[0] == 'Command':
-            register_style(command,style,info)
-        elif m[0] == 'Compute':
-            register_style(compute,style,info)
-        elif m[0] == 'Dihedral':
-            register_style(dihedral,style,info)
-        elif m[0] == 'Dump':
-            register_style(dump,style,info)
-        elif m[0] == 'Fix':
-            register_style(fix,style,info)
-        elif m[0] == 'Improper':
-            register_style(improper,style,info)
-        elif m[0] == 'Integrate':
-            register_style(integrate,style,info)
-        elif m[0] == 'KSpace':
-            register_style(kspace,style,info)
-        elif m[0] == 'Minimize':
-            register_style(minimize,style,info)
-        elif m[0] == 'Pair':
-            register_style(pair,style,info)
-        elif m[0] == 'Reader':
-            register_style(reader,style,info)
-        elif m[0] == 'Region':
-            register_style(region,style,info)
-        else:
-            print("Skipping over: ",m)
+                # register style and suffix flags
+                if m[0] == 'Angle':
+                    register_style(angle,style,info)
+                elif m[0] == 'Atom':
+                    register_style(atom,style,info)
+                elif m[0] == 'Body':
+                    register_style(body,style,info)
+                elif m[0] == 'Bond':
+                    register_style(bond,style,info)
+                elif m[0] == 'Command':
+                    register_style(command,style,info)
+                elif m[0] == 'Compute':
+                    register_style(compute,style,info)
+                elif m[0] == 'Dihedral':
+                    register_style(dihedral,style,info)
+                elif m[0] == 'Dump':
+                    register_style(dump,style,info)
+                elif m[0] == 'Fix':
+                    register_style(fix,style,info)
+                elif m[0] == 'Improper':
+                    register_style(improper,style,info)
+                elif m[0] == 'Integrate':
+                    register_style(integrate,style,info)
+                elif m[0] == 'KSpace':
+                    register_style(kspace,style,info)
+                elif m[0] == 'Minimize':
+                    register_style(minimize,style,info)
+                elif m[0] == 'Pair':
+                    register_style(pair,style,info)
+                elif m[0] == 'Reader':
+                    register_style(reader,style,info)
+                elif m[0] == 'Region':
+                    register_style(region,style,info)
+                else:
+                    print("Skipping over: ",m)
 
 
 print("""Parsed style names w/o suffixes from C++ tree in %s:
@@ -202,44 +202,45 @@ print("""Parsed style names w/o suffixes from C++ tree in %s:
    Reader styles:    %3d    Region styles:    %3d
 ----------------------------------------------------
 Total number of styles (including suffixes): %d""" \
-      % (src, len(angle), len(atom), len(body), len(bond),   \
+      % (src_dir, len(angle), len(atom), len(body), len(bond),   \
        len(command), len(compute), len(dihedral), len(dump), \
        len(fix), len(improper), len(integrate), len(kspace), \
        len(minimize), len(pair), len(reader), len(region), total))
 
+
 counter = 0
 
-counter += check_style('Commands_all.rst',doc,":doc:`(.+) <.+>`",
+counter += check_style('Commands_all.rst', doc_dir, ":doc:`(.+) <.+>`",
                        command,'Command',suffix=False)
-counter += check_style('Commands_compute.rst',doc,":doc:`(.+) <compute.+>`",
+counter += check_style('Commands_compute.rst', doc_dir, ":doc:`(.+) <compute.+>`",
                        compute,'Compute',suffix=True)
-counter += check_style('compute.rst',doc,":doc:`(.+) <compute.+>` -",
+counter += check_style('compute.rst', doc_dir, ":doc:`(.+) <compute.+>` -",
                        compute,'Compute',suffix=False)
-counter += check_style('Commands_fix.rst',doc,":doc:`(.+) <fix.+>`",
-                       fix,'Fix',skip=('python'),suffix=True)
-counter += check_style('fix.rst',doc,":doc:`(.+) <fix.+>` -",
-                       fix,'Fix',skip=('python'),suffix=False)
-counter += check_style('Commands_pair.rst',doc,":doc:`(.+) <pair.+>`",
+counter += check_style('Commands_fix.rst', doc_dir, ":doc:`(.+) <fix.+>`",
+                       fix,'Fix',skip=('python', 'NEIGH_HISTORY/omp'),suffix=True)
+counter += check_style('fix.rst', doc_dir, ":doc:`(.+) <fix.+>` -",
+                       fix,'Fix',skip=('python', 'NEIGH_HISTORY/omp'),suffix=False)
+counter += check_style('Commands_pair.rst', doc_dir, ":doc:`(.+) <pair.+>`",
                        pair,'Pair',skip=('meam','lj/sf'),suffix=True)
-counter += check_style('pair_style.rst',doc,":doc:`(.+) <pair.+>` -",
+counter += check_style('pair_style.rst', doc_dir, ":doc:`(.+) <pair.+>` -",
                        pair,'Pair',skip=('meam','lj/sf'),suffix=False)
-counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <bond.+>`",
+counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <bond.+>`",
                        bond,'Bond',suffix=True)
-counter += check_style('bond_style.rst',doc,":doc:`(.+) <bond.+>` -",
+counter += check_style('bond_style.rst', doc_dir, ":doc:`(.+) <bond.+>` -",
                        bond,'Bond',suffix=False)
-counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <angle.+>`",
+counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <angle.+>`",
                        angle,'Angle',suffix=True)
-counter += check_style('angle_style.rst',doc,":doc:`(.+) <angle.+>` -",
+counter += check_style('angle_style.rst', doc_dir, ":doc:`(.+) <angle.+>` -",
                        angle,'Angle',suffix=False)
-counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <dihedral.+>`",
+counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <dihedral.+>`",
                        dihedral,'Dihedral',suffix=True)
-counter += check_style('dihedral_style.rst',doc,":doc:`(.+) <dihedral.+>` -",
+counter += check_style('dihedral_style.rst', doc_dir, ":doc:`(.+) <dihedral.+>` -",
                        dihedral,'Dihedral',suffix=False)
-counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <improper.+>`",
+counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <improper.+>`",
                        improper,'Improper',suffix=True)
-counter += check_style('improper_style.rst',doc,":doc:`(.+) <improper.+>` -",
+counter += check_style('improper_style.rst', doc_dir, ":doc:`(.+) <improper.+>` -",
                        improper,'Improper',suffix=False)
-counter += check_style('Commands_kspace.rst',doc,":doc:`(.+) <kspace_style>`",
+counter += check_style('Commands_kspace.rst', doc_dir, ":doc:`(.+) <kspace_style>`",
                        kspace,'KSpace',suffix=True)
 
 if counter:

From 8d406403bba4473e4fb4efd6454bbf2f6695421b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 16:07:06 -0400
Subject: [PATCH 039/122] fix typo in manual

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

diff --git a/doc/src/pair_colloid.rst b/doc/src/pair_colloid.rst
index eb02695aec..e60a326642 100644
--- a/doc/src/pair_colloid.rst
+++ b/doc/src/pair_colloid.rst
@@ -77,7 +77,7 @@ The colloid-solvent interaction energy is given by
    \left[ 1 - \frac{\left(5 ~ a^6+45~a^4~r^2+63~a^2~r^4+15~r^6\right) \sigma^6}
    {15 \left(a-r\right)^6 \left( a+r \right)^6} \right], \quad r < r_c
 
-where :math:A_{cs}` is the Hamaker constant, *a* is the radius of the colloidal
+where :math:`A_{cs}` is the Hamaker constant, *a* is the radius of the colloidal
 particle, and :math:`r_c` is the cutoff.  This formula is derived from the
 colloid-colloid interaction, letting one of the particle sizes go to
 zero.

From 7ed748118e90089dd9e815447f0449825fc3a365 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 16:07:32 -0400
Subject: [PATCH 040/122] add exception for single test for colloid pair style

---
 unittest/force-styles/test_pair_style.cpp | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index 6a5da31abd..f1ad5ce2e7 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -1101,9 +1101,12 @@ TEST(PairStyle, single)
 
     // The single function in EAM is different from what we assume
     // here, therefore we have to skip testing those pair styles.
-    if ((test_config.pair_style.substr(0, 3) == "eam") ||
+    // Pair style colloid is also not compatible with this single tester
+    if ((test_config.pair_style.substr(0, 7) == "colloid") ||
+        (test_config.pair_style.substr(0, 3) == "eam") ||
         ((test_config.pair_style.substr(0, 6) == "hybrid") &&
-         (test_config.pair_style.find("eam") != std::string::npos))) {
+         (test_config.pair_style.find("eam") != std::string::npos))
+        ) {
         if (!verbose) ::testing::internal::CaptureStdout();
         cleanup_lammps(lmp, test_config);
         if (!verbose) ::testing::internal::GetCapturedStdout();

From a6b3ee7a07155077bf1e6cdc2fd28239a0cf25d0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 16:08:13 -0400
Subject: [PATCH 041/122] fix bugs in comm style tiled with multi-cutoff

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

diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 849227983a..6930ad13e8 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -90,14 +90,13 @@ void CommTiled::init_buffers()
 
   maxoverlap = 0;
   overlap = NULL;
-
-  maxswap = 6;
-  allocate_swap(maxswap);
-
   rcbinfo = NULL;
-
   cutghostmulti = NULL;
   sendbox_multi = NULL;
+
+  maxswap = 6;
+  nswap = 2*domain->dimension;
+  allocate_swap(maxswap);
 }
 
 /* ---------------------------------------------------------------------- */

From 6dcd96271881b04452a9f6230cbbe16fa01241b4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 16:08:27 -0400
Subject: [PATCH 042/122] fix indentation and whitespace

---
 src/comm_tiled.cpp | 412 ++++++++++++++++++++++-----------------------
 1 file changed, 206 insertions(+), 206 deletions(-)

diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 6930ad13e8..03cb56921a 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -73,7 +73,7 @@ CommTiled::~CommTiled()
   memory->destroy(overlap);
   deallocate_swap(maxswap);
   memory->sfree(rcbinfo);
-  
+
   if (mode == Comm::MULTI) memory->destroy(cutghostmulti);
 }
 
@@ -208,7 +208,7 @@ void CommTiled::setup()
     cut = MIN(prd[0],prd[1]);
     if (dimension == 3) cut = MIN(cut,prd[2]);
     cut *= EPSILON*EPSILON;
-    cutghost[0] = cutghost[1] = cutghost[2] = cut; 
+    cutghost[0] = cutghost[1] = cutghost[2] = cut;
   }
 
   // setup forward/reverse communication
@@ -325,136 +325,136 @@ void CommTiled::setup()
       // if sbox touches other proc's sub-box boundaries in lower dims,
       //   extend sbox in those lower dims to include ghost atoms
       // single mode and multi mode
-      
+
       double oboxlo[3],oboxhi[3],sbox[6],sbox_multi[6];
-      
+
       if (mode == Comm::SINGLE) {
-	for (i = 0; i < noverlap; i++) {
-	  pbc_flag[iswap][i] = 0;
-	  pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
-	    pbc[iswap][i][3] = pbc[iswap][i][4] = pbc[iswap][i][5] = 0;
+        for (i = 0; i < noverlap; i++) {
+          pbc_flag[iswap][i] = 0;
+          pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
+            pbc[iswap][i][3] = pbc[iswap][i][4] = pbc[iswap][i][5] = 0;
 
-	  (this->*box_other)(idim,idir,overlap[i],oboxlo,oboxhi);
+          (this->*box_other)(idim,idir,overlap[i],oboxlo,oboxhi);
 
-	  if (i < noverlap1) {
-	    sbox[0] = MAX(oboxlo[0],lo1[0]);
-	    sbox[1] = MAX(oboxlo[1],lo1[1]);
-	    sbox[2] = MAX(oboxlo[2],lo1[2]);
-	    sbox[3] = MIN(oboxhi[0],hi1[0]);
-	    sbox[4] = MIN(oboxhi[1],hi1[1]);
-	    sbox[5] = MIN(oboxhi[2],hi1[2]);
-	  } else {
-	    pbc_flag[iswap][i] = 1;
-	    if (idir == 0) pbc[iswap][i][idim] = 1;
-	    else pbc[iswap][i][idim] = -1;
-	    sbox[0] = MAX(oboxlo[0],lo2[0]);
-	    sbox[1] = MAX(oboxlo[1],lo2[1]);
-	    sbox[2] = MAX(oboxlo[2],lo2[2]);
-	    sbox[3] = MIN(oboxhi[0],hi2[0]);
-	    sbox[4] = MIN(oboxhi[1],hi2[1]);
-	    sbox[5] = MIN(oboxhi[2],hi2[2]);
-	  }
-	  
-	  if (idir == 0) {
-	    sbox[idim] = sublo[idim];
-	    if (i < noverlap1) sbox[3+idim] = MIN(sbox[3+idim]+cut,subhi[idim]);
-	    else sbox[3+idim] = MIN(sbox[3+idim]-prd[idim]+cut,subhi[idim]);
-	  } else {
-	    if (i < noverlap1) sbox[idim] = MAX(sbox[idim]-cut,sublo[idim]);
-	    else sbox[idim] = MAX(sbox[idim]+prd[idim]-cut,sublo[idim]);
-	    sbox[3+idim] = subhi[idim];
-	  }
+          if (i < noverlap1) {
+            sbox[0] = MAX(oboxlo[0],lo1[0]);
+            sbox[1] = MAX(oboxlo[1],lo1[1]);
+            sbox[2] = MAX(oboxlo[2],lo1[2]);
+            sbox[3] = MIN(oboxhi[0],hi1[0]);
+            sbox[4] = MIN(oboxhi[1],hi1[1]);
+            sbox[5] = MIN(oboxhi[2],hi1[2]);
+          } else {
+            pbc_flag[iswap][i] = 1;
+            if (idir == 0) pbc[iswap][i][idim] = 1;
+            else pbc[iswap][i][idim] = -1;
+            sbox[0] = MAX(oboxlo[0],lo2[0]);
+            sbox[1] = MAX(oboxlo[1],lo2[1]);
+            sbox[2] = MAX(oboxlo[2],lo2[2]);
+            sbox[3] = MIN(oboxhi[0],hi2[0]);
+            sbox[4] = MIN(oboxhi[1],hi2[1]);
+            sbox[5] = MIN(oboxhi[2],hi2[2]);
+          }
 
-	  if (idim >= 1) {
-	    if (sbox[0] == oboxlo[0]) sbox[0] -= cut;
-	    if (sbox[3] == oboxhi[0]) sbox[3] += cut;
-	  }
-	  if (idim == 2) {
-	    if (sbox[1] == oboxlo[1]) sbox[1] -= cut;
-	    if (sbox[4] == oboxhi[1]) sbox[4] += cut;
-	  }
+          if (idir == 0) {
+            sbox[idim] = sublo[idim];
+            if (i < noverlap1) sbox[3+idim] = MIN(sbox[3+idim]+cut,subhi[idim]);
+            else sbox[3+idim] = MIN(sbox[3+idim]-prd[idim]+cut,subhi[idim]);
+          } else {
+            if (i < noverlap1) sbox[idim] = MAX(sbox[idim]-cut,sublo[idim]);
+            else sbox[idim] = MAX(sbox[idim]+prd[idim]-cut,sublo[idim]);
+            sbox[3+idim] = subhi[idim];
+          }
 
-	  memcpy(sendbox[iswap][i],sbox,6*sizeof(double));
-	}
+          if (idim >= 1) {
+            if (sbox[0] == oboxlo[0]) sbox[0] -= cut;
+            if (sbox[3] == oboxhi[0]) sbox[3] += cut;
+          }
+          if (idim == 2) {
+            if (sbox[1] == oboxlo[1]) sbox[1] -= cut;
+            if (sbox[4] == oboxhi[1]) sbox[4] += cut;
+          }
+
+          memcpy(sendbox[iswap][i],sbox,6*sizeof(double));
+        }
       }
 
       if (mode == Comm::MULTI) {
         for (i = 0; i < noverlap; i++) {
-	  pbc_flag[iswap][i] = 0;
-	  pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
-	    pbc[iswap][i][3] = pbc[iswap][i][4] = pbc[iswap][i][5] = 0;
+          pbc_flag[iswap][i] = 0;
+          pbc[iswap][i][0] = pbc[iswap][i][1] = pbc[iswap][i][2] =
+            pbc[iswap][i][3] = pbc[iswap][i][4] = pbc[iswap][i][5] = 0;
 
-	  (this->*box_other)(idim,idir,overlap[i],oboxlo,oboxhi);
+          (this->*box_other)(idim,idir,overlap[i],oboxlo,oboxhi);
 
-	  if (i < noverlap1) {
-	    sbox[0] = MAX(oboxlo[0],lo1[0]);
-	    sbox[1] = MAX(oboxlo[1],lo1[1]);
-	    sbox[2] = MAX(oboxlo[2],lo1[2]);
-	    sbox[3] = MIN(oboxhi[0],hi1[0]);
-	    sbox[4] = MIN(oboxhi[1],hi1[1]);
-	    sbox[5] = MIN(oboxhi[2],hi1[2]);
-	  } else {
-	    pbc_flag[iswap][i] = 1;
-	    if (idir == 0) pbc[iswap][i][idim] = 1;
-	    else pbc[iswap][i][idim] = -1;
-	    sbox[0] = MAX(oboxlo[0],lo2[0]);
-	    sbox[1] = MAX(oboxlo[1],lo2[1]);
-	    sbox[2] = MAX(oboxlo[2],lo2[2]);
-	    sbox[3] = MIN(oboxhi[0],hi2[0]);
-	    sbox[4] = MIN(oboxhi[1],hi2[1]);
-	    sbox[5] = MIN(oboxhi[2],hi2[2]);
-	  }
-	  
-	  for (int itype = 1; itype <= atom->ntypes; itype++) {
-	    sbox_multi[0] = sbox[0];
-	    sbox_multi[1] = sbox[1];
-	    sbox_multi[2] = sbox[2];
-	    sbox_multi[3] = sbox[3];
-	    sbox_multi[4] = sbox[4];
-	    sbox_multi[5] = sbox[5];
-	    if (idir == 0) {
-	      sbox_multi[idim] = sublo[idim];
-	      if (i < noverlap1)
-		sbox_multi[3+idim] =
-		  MIN(sbox_multi[3+idim]+cutghostmulti[itype][idim],subhi[idim]);
-	      else
-		sbox_multi[3+idim] =
-		  MIN(sbox_multi[3+idim]-prd[idim]+cutghostmulti[itype][idim],
-		      subhi[idim]);
-	    } else {
-	      if (i < noverlap1)
-		sbox_multi[idim] =
-		  MAX(sbox_multi[idim]-cutghostmulti[itype][idim],sublo[idim]);
-	      else
-		sbox_multi[idim] =
-		  MAX(sbox_multi[idim]+prd[idim]-cutghostmulti[itype][idim],
-		      sublo[idim]);
-	      sbox_multi[3+idim] = subhi[idim];
-	    }
-	    
-	    if (idim >= 1) {
-	      if (sbox_multi[0] == oboxlo[0])
-		sbox_multi[0] -= cutghostmulti[itype][idim];
-	      if (sbox_multi[3] == oboxhi[0])
-		sbox_multi[3] += cutghostmulti[itype][idim];
-	    }
-	    if (idim == 2) {
-	      if (sbox_multi[1] == oboxlo[1])
-		sbox_multi[1] -= cutghostmulti[itype][idim];
-	      if (sbox_multi[4] == oboxhi[1])
-		sbox_multi[4] += cutghostmulti[itype][idim];
-	    }
+          if (i < noverlap1) {
+            sbox[0] = MAX(oboxlo[0],lo1[0]);
+            sbox[1] = MAX(oboxlo[1],lo1[1]);
+            sbox[2] = MAX(oboxlo[2],lo1[2]);
+            sbox[3] = MIN(oboxhi[0],hi1[0]);
+            sbox[4] = MIN(oboxhi[1],hi1[1]);
+            sbox[5] = MIN(oboxhi[2],hi1[2]);
+          } else {
+            pbc_flag[iswap][i] = 1;
+            if (idir == 0) pbc[iswap][i][idim] = 1;
+            else pbc[iswap][i][idim] = -1;
+            sbox[0] = MAX(oboxlo[0],lo2[0]);
+            sbox[1] = MAX(oboxlo[1],lo2[1]);
+            sbox[2] = MAX(oboxlo[2],lo2[2]);
+            sbox[3] = MIN(oboxhi[0],hi2[0]);
+            sbox[4] = MIN(oboxhi[1],hi2[1]);
+            sbox[5] = MIN(oboxhi[2],hi2[2]);
+          }
 
-	    memcpy(sendbox_multi[iswap][i][itype],sbox_multi,6*sizeof(double));
-	  }
-	}
+          for (int itype = 1; itype <= atom->ntypes; itype++) {
+            sbox_multi[0] = sbox[0];
+            sbox_multi[1] = sbox[1];
+            sbox_multi[2] = sbox[2];
+            sbox_multi[3] = sbox[3];
+            sbox_multi[4] = sbox[4];
+            sbox_multi[5] = sbox[5];
+            if (idir == 0) {
+              sbox_multi[idim] = sublo[idim];
+              if (i < noverlap1)
+                sbox_multi[3+idim] =
+                  MIN(sbox_multi[3+idim]+cutghostmulti[itype][idim],subhi[idim]);
+              else
+                sbox_multi[3+idim] =
+                  MIN(sbox_multi[3+idim]-prd[idim]+cutghostmulti[itype][idim],
+                      subhi[idim]);
+            } else {
+              if (i < noverlap1)
+                sbox_multi[idim] =
+                  MAX(sbox_multi[idim]-cutghostmulti[itype][idim],sublo[idim]);
+              else
+                sbox_multi[idim] =
+                  MAX(sbox_multi[idim]+prd[idim]-cutghostmulti[itype][idim],
+                      sublo[idim]);
+              sbox_multi[3+idim] = subhi[idim];
+            }
+
+            if (idim >= 1) {
+              if (sbox_multi[0] == oboxlo[0])
+                sbox_multi[0] -= cutghostmulti[itype][idim];
+              if (sbox_multi[3] == oboxhi[0])
+                sbox_multi[3] += cutghostmulti[itype][idim];
+            }
+            if (idim == 2) {
+              if (sbox_multi[1] == oboxlo[1])
+                sbox_multi[1] -= cutghostmulti[itype][idim];
+              if (sbox_multi[4] == oboxhi[1])
+                sbox_multi[4] += cutghostmulti[itype][idim];
+            }
+
+            memcpy(sendbox_multi[iswap][i][itype],sbox_multi,6*sizeof(double));
+          }
+        }
       }
-      
+
       iswap++;
     }
   }
 
-  
+
   // setup exchange communication = subset of forward/reverse comm procs
   // loop over dimensions
   // determine which procs I will exchange with in each dimension
@@ -801,10 +801,10 @@ void CommTiled::exchange()
           buf_send[nsend++] = proc;
           nsend += avec->pack_exchange(i,&buf_send[nsend]);
         } else {
-	  // DEBUG statment
-	  // error->warning(FLERR,"Losing atom in CommTiled::exchange() send, "
-	  // 		    "likely bad dynamics");
-	}
+          // DEBUG statment
+          // error->warning(FLERR,"Losing atom in CommTiled::exchange() send, "
+          //                "likely bad dynamics");
+        }
         avec->copy(nlocal-1,i,1);
         nlocal--;
       } else i++;
@@ -853,10 +853,10 @@ void CommTiled::exchange()
         if (value >= lo && value < hi) {
           m += avec->unpack_exchange(&buf_recv[m]);
           continue;
-	} else {
-	  // DEBUG statment
-	  // error->warning(FLERR,"Losing atom in CommTiled::exchange() recv");
-	}
+        } else {
+          // DEBUG statment
+          // error->warning(FLERR,"Losing atom in CommTiled::exchange() recv");
+        }
       }
       m += static_cast<int> (buf_recv[m]);
     }
@@ -900,7 +900,7 @@ void CommTiled::borders()
     // for yz-dim swaps, check owned and ghost atoms
     // store sent atom indices in sendlist for use in future timesteps
     // single mode and multi mode
-    
+
     x = atom->x;
     if (iswap % 2 == 0) nlast = atom->nlocal + atom->nghost;
 
@@ -909,98 +909,98 @@ void CommTiled::borders()
     for (m = 0; m < nsendproc[iswap]; m++) {
 
       if (mode == Comm::SINGLE) {
-	bbox = sendbox[iswap][m];
-	xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
-	xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
+        bbox = sendbox[iswap][m];
+        xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
+        xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
 
-	ncount = 0;
+        ncount = 0;
 
-	if (!bordergroup) {
-	  for (i = 0; i < nlast; i++) {
-	    if (x[i][0] >= xlo && x[i][0] < xhi &&
-		x[i][1] >= ylo && x[i][1] < yhi &&
-		x[i][2] >= zlo && x[i][2] < zhi) {
-	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+        if (!bordergroup) {
+          for (i = 0; i < nlast; i++) {
+            if (x[i][0] >= xlo && x[i][0] < xhi &&
+                x[i][1] >= ylo && x[i][1] < yhi &&
+                x[i][2] >= zlo && x[i][2] < zhi) {
+              if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
             sendlist[iswap][m][ncount++] = i;
-	    }
-	  }
-	} else {
-	  ngroup = atom->nfirst;
-	  for (i = 0; i < ngroup; i++) {
-	    if (x[i][0] >= xlo && x[i][0] < xhi &&
-		x[i][1] >= ylo && x[i][1] < yhi &&
-		x[i][2] >= zlo && x[i][2] < zhi) {
-	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
-	      sendlist[iswap][m][ncount++] = i;
-	    }
-	  }
-	  for (i = atom->nlocal; i < nlast; i++) {
-	    if (x[i][0] >= xlo && x[i][0] < xhi &&
-		x[i][1] >= ylo && x[i][1] < yhi &&
-		x[i][2] >= zlo && x[i][2] < zhi) {
-	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
-	      sendlist[iswap][m][ncount++] = i;
-	    }
-	  }
-	}
+            }
+          }
+        } else {
+          ngroup = atom->nfirst;
+          for (i = 0; i < ngroup; i++) {
+            if (x[i][0] >= xlo && x[i][0] < xhi &&
+                x[i][1] >= ylo && x[i][1] < yhi &&
+                x[i][2] >= zlo && x[i][2] < zhi) {
+              if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+              sendlist[iswap][m][ncount++] = i;
+            }
+          }
+          for (i = atom->nlocal; i < nlast; i++) {
+            if (x[i][0] >= xlo && x[i][0] < xhi &&
+                x[i][1] >= ylo && x[i][1] < yhi &&
+                x[i][2] >= zlo && x[i][2] < zhi) {
+              if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+              sendlist[iswap][m][ncount++] = i;
+            }
+          }
+        }
 
-	sendnum[iswap][m] = ncount;
-	smaxone = MAX(smaxone,ncount);
-	ncountall += ncount;
+        sendnum[iswap][m] = ncount;
+        smaxone = MAX(smaxone,ncount);
+        ncountall += ncount;
 
       } else {
-	
-	int* type=atom->type;
-	int itype;
-	ncount = 0;
 
-	if (!bordergroup) {
-	  for (i = 0; i < nlast; i++) {
-	    itype=type[i];
-	    bbox = sendbox_multi[iswap][m][itype];
-	    xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
-	    xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
-	    if (x[i][0] >= xlo && x[i][0] < xhi &&
-		x[i][1] >= ylo && x[i][1] < yhi &&
-		x[i][2] >= zlo && x[i][2] < zhi) {
-	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+        int* type=atom->type;
+        int itype;
+        ncount = 0;
+
+        if (!bordergroup) {
+          for (i = 0; i < nlast; i++) {
+            itype=type[i];
+            bbox = sendbox_multi[iswap][m][itype];
+            xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
+            xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
+            if (x[i][0] >= xlo && x[i][0] < xhi &&
+                x[i][1] >= ylo && x[i][1] < yhi &&
+                x[i][2] >= zlo && x[i][2] < zhi) {
+              if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
             sendlist[iswap][m][ncount++] = i;
-	    }
-	  }
-	} else {
-	  ngroup = atom->nfirst;
-	  for (i = 0; i < ngroup; i++) {
-	    itype=type[i];
-	    bbox = sendbox_multi[iswap][m][itype];
-	    xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
-	    xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
-	    if (x[i][0] >= xlo && x[i][0] < xhi &&
-		x[i][1] >= ylo && x[i][1] < yhi &&
-		x[i][2] >= zlo && x[i][2] < zhi) {
-	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
-	      sendlist[iswap][m][ncount++] = i;
-	    }
-	  }
-	  for (i = atom->nlocal; i < nlast; i++) {
-	    itype=type[i];
-	    bbox = sendbox_multi[iswap][m][itype];
-	    xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
-	    xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
-	    if (x[i][0] >= xlo && x[i][0] < xhi &&
-		x[i][1] >= ylo && x[i][1] < yhi &&
-		x[i][2] >= zlo && x[i][2] < zhi) {
-	      if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
-	      sendlist[iswap][m][ncount++] = i;
-	    }
-	  }
-	}
-	
-	sendnum[iswap][m] = ncount;
-	smaxone = MAX(smaxone,ncount);
-	ncountall += ncount;
+            }
+          }
+        } else {
+          ngroup = atom->nfirst;
+          for (i = 0; i < ngroup; i++) {
+            itype=type[i];
+            bbox = sendbox_multi[iswap][m][itype];
+            xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
+            xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
+            if (x[i][0] >= xlo && x[i][0] < xhi &&
+                x[i][1] >= ylo && x[i][1] < yhi &&
+                x[i][2] >= zlo && x[i][2] < zhi) {
+              if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+              sendlist[iswap][m][ncount++] = i;
+            }
+          }
+          for (i = atom->nlocal; i < nlast; i++) {
+            itype=type[i];
+            bbox = sendbox_multi[iswap][m][itype];
+            xlo = bbox[0]; ylo = bbox[1]; zlo = bbox[2];
+            xhi = bbox[3]; yhi = bbox[4]; zhi = bbox[5];
+            if (x[i][0] >= xlo && x[i][0] < xhi &&
+                x[i][1] >= ylo && x[i][1] < yhi &&
+                x[i][2] >= zlo && x[i][2] < zhi) {
+              if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
+              sendlist[iswap][m][ncount++] = i;
+            }
+          }
+        }
+
+        sendnum[iswap][m] = ncount;
+        smaxone = MAX(smaxone,ncount);
+        ncountall += ncount;
       }
     }
-    
+
     smaxall = MAX(smaxall,ncountall);
 
     // send sendnum counts to procs who recv from me except self
@@ -2176,7 +2176,7 @@ void CommTiled::deallocate_swap(int n)
     memory->destroy(pbc[i]);
     memory->destroy(sendbox[i]);
     memory->destroy(sendbox_multi[i]);
-    
+
     delete [] maxsendlist[i];
 
     for (int j = 0; j < nprocmax[i]; j++) memory->destroy(sendlist[i][j]);

From 851a22802ee2564401d7602e213a8316c9aade5e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 16:16:56 -0400
Subject: [PATCH 043/122] add tests for pair style colloid in variants in
 several neighbor list and comm variants

this does 3 tests:
- regular neighborlist binning with single cutoff communication
- comm style brick with multi-cutoff neighborlists and communication
- comm style tiled with multi-cutoff neighborlists and communication
---
 .../tests/atomic-pair-colloid.yaml            | 85 +++++++++++++++++++
 .../tests/atomic-pair-colloid_multi.yaml      | 85 +++++++++++++++++++
 .../tests/atomic-pair-colloid_tiled.yaml      | 85 +++++++++++++++++++
 unittest/force-styles/tests/data.colloid      | 73 ++++++++++++++++
 unittest/force-styles/tests/in.colloid        | 16 ++++
 5 files changed, 344 insertions(+)
 create mode 100644 unittest/force-styles/tests/atomic-pair-colloid.yaml
 create mode 100644 unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
 create mode 100644 unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
 create mode 100644 unittest/force-styles/tests/data.colloid
 create mode 100644 unittest/force-styles/tests/in.colloid

diff --git a/unittest/force-styles/tests/atomic-pair-colloid.yaml b/unittest/force-styles/tests/atomic-pair-colloid.yaml
new file mode 100644
index 0000000000..35e44cc54c
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-colloid.yaml
@@ -0,0 +1,85 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 16:06:24 202
+epsilon: 5e-14
+prerequisites: ! |
+  pair colloid
+pre_commands: ! |
+  variable units index lj
+post_commands: ! |
+  neighbor 1.0 bin
+  comm_style brick
+  comm_modify mode single
+input_file: in.colloid
+pair_style: colloid 12.5
+pair_coeff: ! |
+  1 1  1.0 1.0 5.0 5.0 12.5
+  1 2  5.0 1.0 5.0 0.0 7.0
+  2 2 10.0 1.0 0.0 0.0 2.5
+extract: ! ""
+natoms: 27
+init_vdwl: -0.250265293649414
+init_coul: 0
+init_stress: ! |2-
+   1.6693554149342897e+00  1.1752557173260264e+01  1.0084916384631697e+00 -5.5164068587184527e+00  3.4448938909043297e-01  2.8524984331506240e+00
+init_forces: ! |2
+    1  7.2698902368314028e-02  7.6228314794484830e-02  1.0726717051410481e-01
+    2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
+    3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
+    4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
+    5 -3.6475105049685382e-02 -2.2992583864092243e-02  1.6166097759476125e-02
+    6  5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
+    7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
+    8  6.2576206692511894e-03  1.1942031910109577e-03  8.5598267089392085e-04
+    9  1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
+   10  1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
+   11  7.4457152913473112e-04  5.3043528596594623e-05  1.1848179655097060e-04
+   12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
+   13 -1.1259391902077470e-01  1.6396787556459839e-02 -9.0455786475091124e-04
+   14 -2.4411189619188785e-04 -5.8284002050384879e-05  1.8046434825690733e-05
+   15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
+   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815390e+00
+   17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
+   18  1.0304762560041125e-01  7.8062023784307467e-03  1.9257495383127633e-02
+   19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  4.2501672350519291e-02  6.8582908647593869e-03 -6.8677246013076093e-02
+   22 -2.2945818607502835e+00  1.1603382884260454e+00 -2.3594708301087310e+00
+   23  2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
+   24 -8.0648597970214809e-04  1.1943689027481706e-04 -9.8441554909815322e-04
+   25  6.1663239781204479e-04 -2.9236784591333024e-04  3.5387752678593650e-03
+   26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045051e+00
+   27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
+run_vdwl: 0.0367090517931739
+run_coul: 0
+run_stress: ! |2-
+   3.2547164843322682e+00  1.2822272288053410e+01  2.9381904014809601e+00 -6.5755478139675869e+00  2.3052669923975402e+00  1.5140903126232870e+00
+run_forces: ! |2
+    1  5.8196197291626200e-02  7.7034242946349835e-02  1.0456829776646272e-01
+    2 -4.1552988555246327e-02 -1.1540194679885485e-02  1.5467509805429100e-01
+    3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
+    4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
+    5 -3.3316803862839403e-02 -2.1131495092834619e-02  1.4963198384123102e-02
+    6  4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
+    7  1.0396652127649081e-03  7.5317021954246196e-04  4.1930480907776011e-05
+    8  6.4423457305213877e-03  1.1468835414812518e-03  6.8526191116136061e-04
+    9  1.7585178109228492e+00 -4.3823551563819683e+00 -1.2468505588145766e+00
+   10  1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
+   11  7.9839096035526878e-04  6.5881060273477888e-05  1.3840230606223551e-04
+   12  1.8540711169000120e-04  3.9935505493718929e-04  1.2187452986589205e-04
+   13 -1.4075050026169886e-01  1.8204883476184704e-02 -2.0674384501958810e-03
+   14 -2.4452271394244688e-04 -5.7393635529214755e-05  1.6908863929994165e-05
+   15 -3.4577717467029730e-03 -9.3350658134032588e-04 -1.5696623820874889e-03
+   16  5.4762334392971725e+00 -3.3427628201841180e+00  5.8008787111000641e+00
+   17 -1.7123087875076635e-02  1.5861563712562771e-02 -1.3049347364948664e-02
+   18  1.1434938302418582e-01  8.6112942994291432e-03  2.0292892978926169e-02
+   19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  4.1446743356056415e-02  8.4986882092498734e-03 -7.1565549648589480e-02
+   22 -5.5269240273286284e+00  3.3665609275390551e+00 -5.7932229791606380e+00
+   23  1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
+   24 -7.5222270706101302e-04  1.1318969997713211e-04 -9.2841932954143037e-04
+   25  1.1778375109233723e-03 -7.1254208855309762e-05  3.8035457799329405e-03
+   26 -1.6497221843622811e+00  4.4233264004281976e+00  1.2763820593322663e+00
+   27 -1.3345796635606474e-01  3.6623792481486360e-02 -5.6711027332452278e-02
+...
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
new file mode 100644
index 0000000000..3ee28958b1
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
@@ -0,0 +1,85 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 16:06:24 202
+epsilon: 5e-14
+prerequisites: ! |
+  pair colloid
+pre_commands: ! |
+  variable units index lj
+post_commands: ! |
+  neighbor 1.0 multi
+  comm_style brick
+  comm_modify mode multi
+input_file: in.colloid
+pair_style: colloid 12.5
+pair_coeff: ! |
+  1 1  1.0 1.0 5.0 5.0 12.5
+  1 2  5.0 1.0 5.0 0.0 7.0
+  2 2 10.0 1.0 0.0 0.0 2.5
+extract: ! ""
+natoms: 27
+init_vdwl: -0.250265293649414
+init_coul: 0
+init_stress: ! |2-
+   1.6693554149342913e+00  1.1752557173260270e+01  1.0084916384631617e+00 -5.5164068587184527e+00  3.4448938909043431e-01  2.8524984331506258e+00
+init_forces: ! |2
+    1  7.2698902368314056e-02  7.6228314794484775e-02  1.0726717051410484e-01
+    2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
+    3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
+    4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
+    5 -3.6475105049685402e-02 -2.2992583864092257e-02  1.6166097759476136e-02
+    6  5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
+    7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
+    8  6.2576206692511894e-03  1.1942031910109577e-03  8.5598267089392085e-04
+    9  1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
+   10  1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
+   11  7.4457152913473112e-04  5.3043528596594623e-05  1.1848179655097060e-04
+   12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
+   13 -1.1259391902077470e-01  1.6396787556459839e-02 -9.0455786475091124e-04
+   14 -2.4411189619188785e-04 -5.8284002050384879e-05  1.8046434825690733e-05
+   15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
+   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815386e+00
+   17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
+   18  1.0304762560041125e-01  7.8062023784307467e-03  1.9257495383127633e-02
+   19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  4.2501672350519284e-02  6.8582908647593938e-03 -6.8677246013076107e-02
+   22 -2.2945818607502839e+00  1.1603382884260454e+00 -2.3594708301087310e+00
+   23  2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
+   24 -8.0648597970214809e-04  1.1943689027481706e-04 -9.8441554909815322e-04
+   25  6.1663239781204458e-04 -2.9236784591333030e-04  3.5387752678593654e-03
+   26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045054e+00
+   27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
+run_vdwl: 0.0367090517931737
+run_coul: 0
+run_stress: ! |2-
+   3.2547164843322691e+00  1.2822272288053391e+01  2.9381904014809663e+00 -6.5755478139675931e+00  2.3052669923975411e+00  1.5140903126232879e+00
+run_forces: ! |2
+    1  5.8196197291625715e-02  7.7034242946349946e-02  1.0456829776646254e-01
+    2 -4.1552988555246327e-02 -1.1540194679885485e-02  1.5467509805429100e-01
+    3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
+    4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
+    5 -3.3316803862839438e-02 -2.1131495092834646e-02  1.4963198384123119e-02
+    6  4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
+    7  1.0396652127649081e-03  7.5317021954246196e-04  4.1930480907776011e-05
+    8  6.4423457305213877e-03  1.1468835414812518e-03  6.8526191116136061e-04
+    9  1.7585178109228492e+00 -4.3823551563819700e+00 -1.2468505588145766e+00
+   10  1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
+   11  7.9839096035526857e-04  6.5881060273478105e-05  1.3840230606223543e-04
+   12  1.8540711169000120e-04  3.9935505493718929e-04  1.2187452986589205e-04
+   13 -1.4075050026169886e-01  1.8204883476184704e-02 -2.0674384501958810e-03
+   14 -2.4452271394244688e-04 -5.7393635529214755e-05  1.6908863929994165e-05
+   15 -3.4577717467029726e-03 -9.3350658134032599e-04 -1.5696623820874889e-03
+   16  5.4762334392971725e+00 -3.3427628201841184e+00  5.8008787111000641e+00
+   17 -1.7123087875076635e-02  1.5861563712562771e-02 -1.3049347364948664e-02
+   18  1.1434938302418582e-01  8.6112942994291432e-03  2.0292892978926169e-02
+   19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  4.1446743356056415e-02  8.4986882092498717e-03 -7.1565549648589466e-02
+   22 -5.5269240273286284e+00  3.3665609275390551e+00 -5.7932229791606371e+00
+   23  1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
+   24 -7.5222270706101302e-04  1.1318969997713211e-04 -9.2841932954143037e-04
+   25  1.1778375109233736e-03 -7.1254208855308434e-05  3.8035457799329383e-03
+   26 -1.6497221843622811e+00  4.4233264004281976e+00  1.2763820593322663e+00
+   27 -1.3345796635606427e-01  3.6623792481486235e-02 -5.6711027332452084e-02
+...
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
new file mode 100644
index 0000000000..5d2e3147de
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
@@ -0,0 +1,85 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 16:06:24 202
+epsilon: 5e-14
+prerequisites: ! |
+  pair colloid
+pre_commands: ! |
+  variable units index lj
+post_commands: ! |
+  neighbor 1.0 multi
+  comm_style tiled
+  comm_modify mode multi
+input_file: in.colloid
+pair_style: colloid 12.5
+pair_coeff: ! |
+  1 1  1.0 1.0 5.0 5.0 12.5
+  1 2  5.0 1.0 5.0 0.0 7.0
+  2 2 10.0 1.0 0.0 0.0 2.5
+extract: ! ""
+natoms: 27
+init_vdwl: -0.250265293649414
+init_coul: 0
+init_stress: ! |2-
+   1.6693554149342913e+00  1.1752557173260270e+01  1.0084916384631617e+00 -5.5164068587184527e+00  3.4448938909043431e-01  2.8524984331506258e+00
+init_forces: ! |2
+    1  7.2698902368314056e-02  7.6228314794484775e-02  1.0726717051410484e-01
+    2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
+    3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
+    4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
+    5 -3.6475105049685402e-02 -2.2992583864092257e-02  1.6166097759476136e-02
+    6  5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
+    7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
+    8  6.2576206692511894e-03  1.1942031910109577e-03  8.5598267089392085e-04
+    9  1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
+   10  1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
+   11  7.4457152913473112e-04  5.3043528596594623e-05  1.1848179655097060e-04
+   12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
+   13 -1.1259391902077470e-01  1.6396787556459839e-02 -9.0455786475091124e-04
+   14 -2.4411189619188785e-04 -5.8284002050384879e-05  1.8046434825690733e-05
+   15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
+   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815386e+00
+   17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
+   18  1.0304762560041125e-01  7.8062023784307467e-03  1.9257495383127633e-02
+   19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  4.2501672350519284e-02  6.8582908647593938e-03 -6.8677246013076107e-02
+   22 -2.2945818607502839e+00  1.1603382884260454e+00 -2.3594708301087310e+00
+   23  2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
+   24 -8.0648597970214809e-04  1.1943689027481706e-04 -9.8441554909815322e-04
+   25  6.1663239781204458e-04 -2.9236784591333030e-04  3.5387752678593654e-03
+   26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045054e+00
+   27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
+run_vdwl: 0.0367090517931737
+run_coul: 0
+run_stress: ! |2-
+   3.2547164843322691e+00  1.2822272288053391e+01  2.9381904014809663e+00 -6.5755478139675931e+00  2.3052669923975411e+00  1.5140903126232879e+00
+run_forces: ! |2
+    1  5.8196197291625715e-02  7.7034242946349946e-02  1.0456829776646254e-01
+    2 -4.1552988555246327e-02 -1.1540194679885485e-02  1.5467509805429100e-01
+    3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
+    4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
+    5 -3.3316803862839438e-02 -2.1131495092834646e-02  1.4963198384123119e-02
+    6  4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
+    7  1.0396652127649081e-03  7.5317021954246196e-04  4.1930480907776011e-05
+    8  6.4423457305213877e-03  1.1468835414812518e-03  6.8526191116136061e-04
+    9  1.7585178109228492e+00 -4.3823551563819700e+00 -1.2468505588145766e+00
+   10  1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
+   11  7.9839096035526857e-04  6.5881060273478105e-05  1.3840230606223543e-04
+   12  1.8540711169000120e-04  3.9935505493718929e-04  1.2187452986589205e-04
+   13 -1.4075050026169886e-01  1.8204883476184704e-02 -2.0674384501958810e-03
+   14 -2.4452271394244688e-04 -5.7393635529214755e-05  1.6908863929994165e-05
+   15 -3.4577717467029726e-03 -9.3350658134032599e-04 -1.5696623820874889e-03
+   16  5.4762334392971725e+00 -3.3427628201841184e+00  5.8008787111000641e+00
+   17 -1.7123087875076635e-02  1.5861563712562771e-02 -1.3049347364948664e-02
+   18  1.1434938302418582e-01  8.6112942994291432e-03  2.0292892978926169e-02
+   19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  4.1446743356056415e-02  8.4986882092498717e-03 -7.1565549648589466e-02
+   22 -5.5269240273286284e+00  3.3665609275390551e+00 -5.7932229791606371e+00
+   23  1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
+   24 -7.5222270706101302e-04  1.1318969997713211e-04 -9.2841932954143037e-04
+   25  1.1778375109233736e-03 -7.1254208855308434e-05  3.8035457799329383e-03
+   26 -1.6497221843622811e+00  4.4233264004281976e+00  1.2763820593322663e+00
+   27 -1.3345796635606427e-01  3.6623792481486235e-02 -5.6711027332452084e-02
+...
diff --git a/unittest/force-styles/tests/data.colloid b/unittest/force-styles/tests/data.colloid
new file mode 100644
index 0000000000..e5c87eee84
--- /dev/null
+++ b/unittest/force-styles/tests/data.colloid
@@ -0,0 +1,73 @@
+LAMMPS data file via write_data, version 21 Jul 2020, timestep = 5000
+
+27 atoms
+2 atom types
+
+-0.2436910920596036 13.743691092059596 xlo xhi
+-0.2436910920596036 13.743691092059596 ylo yhi
+-0.2436910920596036 13.743691092059596 zlo zhi
+
+Masses
+
+1 9
+2 1
+
+Atoms # atomic
+
+21 1 8.218284363111994 3.8616496369708644 3.926644621675435 0 0 1
+14 2 3.971804908882051 12.196374430867266 11.800922980362827 1 -1 2
+4 2 12.749633950530594 0.2895775102974337 13.665118030342807 1 0 -4
+6 2 10.48479135210438 0.7314009568199128 0.20579559916130968 0 0 -1
+11 2 6.370393143436297 0.7506711988180665 11.228922122628624 -1 1 0
+16 2 1.781613249220567 9.315352564201742 13.003045928765761 1 -1 -1
+15 2 2.5907208520939946 7.092392808241224 9.564419981414446 -2 0 -1
+10 2 2.06473035593474 10.936583460926354 0.2143993310674837 1 -2 2
+17 2 10.89572436719935 1.4615862891785334 5.9966656418333475 -3 -2 0
+12 2 8.989180695332816 13.155343018320753 7.380136516456334 3 -2 -1
+23 2 9.679726091492721 5.587125576488552 0.5505405659916122 0 1 -1
+26 2 10.150200745369286 13.451068779020826 13.1305422632724 0 0 -2
+27 2 0.5854518735680864 3.3706426419449973 13.20338885987352 3 3 -4
+2 2 12.401535589626157 4.499183730038622 8.453939258351905 0 -2 0
+9 1 11.284839488845652 10.602811415241838 12.294336783300636 0 0 -1
+7 2 3.67365214779975 0.6031426192504774 3.744838163244472 -1 0 -3
+25 2 0.580286149741973 6.5570299426679615 8.204514419385035 2 -1 1
+5 2 0.4370415403230168 12.62671878288036 10.900794906743482 -3 1 -2
+20 2 0.5960686789505689 -0.03029382390167784 6.650651587937794 1 -1 -2
+3 2 2.4025882097830804 3.537273393359948 6.539574857512142 -1 1 -1
+8 2 0.2515454304433808 3.209093417679412 6.394794043739663 1 1 0
+24 2 0.8855320855058237 10.07143392738017 2.6866421503905222 0 0 0
+22 2 1.1569993715184617 9.633923152653242 12.34752906065215 -2 0 2
+1 1 11.516625939770336 4.289372112043943 11.847412277845446 -1 -1 -1
+13 2 3.4573289217000625 10.709357504995712 0.2070680620433607 -3 1 2
+18 2 8.388010639142333 4.8343459387085295 0.022914514686456666 0 2 2
+19 2 0.8904095150489832 6.178968410953466 12.739150191807628 -2 -2 1
+
+Velocities
+
+21 0.5108629151801364 0.5071783225038178 0.038121513505701005
+14 0.04442371287433498 -0.9592694013198345 1.2892900869531516
+4 -0.2178346847645286 0.6098857389317441 -0.11034167964068448
+6 -0.1576695048262709 -1.2130499080058224 -1.532174167207837
+11 2.8099374837612547 -0.04484558137222933 -2.949735057364872
+16 -2.514269472184712 0.8600214136555172 -1.334072825855178
+15 -1.9716757999689132 0.34144027670649985 -1.289546613298351
+10 1.593221282752536 -1.4854596141900234 -0.5931052285995597
+17 0.30576221579017154 -1.7264461829362503 0.9151292837107401
+12 1.856996336103833 1.2171769820936116 0.7446116107611583
+23 0.6826664104612703 -1.2226601048696837 -0.575337461330738
+26 2.060350188652742 1.4611540801166607 -1.2802524060106233
+27 0.249900902388907 2.388571043902052 -1.8492601452320174
+2 0.2605802271656383 0.7180097106986123 0.23261242169201765
+9 -0.34764522027409256 0.3030477382656852 -0.27629534212658624
+7 -2.269133408440061 -3.1960327319813473 -0.148176086091223
+25 1.1175412259994884 -0.5507974421930979 1.1903914944413345
+5 0.20657924357863497 1.6144987892387104 -1.4640329026812684
+20 0.0590579871685183 -0.24749314593051103 -1.104019292812069
+3 -0.5186327771760407 0.5748836420503801 -1.1735732476681855
+8 -0.4437666044968981 1.7357347488421837 1.9514880021657892
+24 -0.28726920313585036 -0.13725286038541634 2.2362521378373943
+22 0.07031578857583798 2.4612824702440497 1.159670483206302
+1 -0.6115443594925424 -1.3770574953178165 0.6488398210995187
+13 -1.7087317711505776 1.2667666619290276 0.6879911689583401
+18 1.023336469072999 1.4409480361581861 0.7015199009707059
+19 1.783253733076145 -0.8055837104480024 0.5986765907881554
diff --git a/unittest/force-styles/tests/in.colloid b/unittest/force-styles/tests/in.colloid
new file mode 100644
index 0000000000..69e62e6616
--- /dev/null
+++ b/unittest/force-styles/tests/in.colloid
@@ -0,0 +1,16 @@
+variable  newton_pair     index  on
+variable  newton_bond     index  on
+variable  units           index  lj
+variable  input_dir       index  .
+variable  data_file       index ${input_dir}/data.colloid
+variable  pair_style      index 'zero 8.0'
+
+atom_style       atomic
+atom_modify      map array
+neigh_modify     delay 2 every 2 check no
+timestep         0.01
+units            ${units}
+newton           ${newton_pair} ${newton_bond}
+
+pair_style       ${pair_style}
+read_data        ${data_file}

From 33aa96b1bf10536907a32df204236e64d7e0033b Mon Sep 17 00:00:00 2001
From: abhishandy <abhishek.sandy@gmail.com>
Date: Mon, 3 Aug 2020 20:07:24 -0400
Subject: [PATCH 044/122] test for buck/mdf, fixed bug in broadcasting inner
 cutoff, typos in doc

---
 doc/src/pair_buck.rst                         |   2 +-
 doc/src/pair_mdf.rst                          |   2 +-
 src/USER-MISC/pair_buck_mdf.cpp               |   6 ++
 .../force-styles/tests/mol-pair-buck_mdf.yaml | 100 ++++++++++++++++++
 4 files changed, 108 insertions(+), 2 deletions(-)
 create mode 100644 unittest/force-styles/tests/mol-pair-buck_mdf.yaml

diff --git a/doc/src/pair_buck.rst b/doc/src/pair_buck.rst
index 8725a9e1ee..401cd58bd9 100644
--- a/doc/src/pair_buck.rst
+++ b/doc/src/pair_buck.rst
@@ -151,7 +151,7 @@ commands:
 * cutoff2 (distance units)
 
 The second coefficient, :math:`\rho`, must be greater than zero.
-The coefficients A,:math:`\rho`, and C can be written as analytical expressions
+The coefficients A, :math:`\rho`, and C can be written as analytical expressions
 of :math:`\epsilon` and :math:`\sigma`, in analogy to the Lennard-Jones potential
 :ref:`(Khrapak) <Khrapak>`.
 
diff --git a/doc/src/pair_mdf.rst b/doc/src/pair_mdf.rst
index 9cb9eaa6b2..8636802af3 100644
--- a/doc/src/pair_mdf.rst
+++ b/doc/src/pair_mdf.rst
@@ -40,7 +40,7 @@ Examples
    pair_coeff * * 1.0 1.0
    pair_coeff 1 1 1.1 2.8 3.0 3.2
 
-   pair_style buck 2.5 3.0
+   pair_style buck/mdf 2.5 3.0
    pair_coeff * * 100.0 1.5 200.0
    pair_coeff * * 100.0 1.5 200.0 3.0 3.5
 
diff --git a/src/USER-MISC/pair_buck_mdf.cpp b/src/USER-MISC/pair_buck_mdf.cpp
index 6339f7d135..1937aeedf7 100644
--- a/src/USER-MISC/pair_buck_mdf.cpp
+++ b/src/USER-MISC/pair_buck_mdf.cpp
@@ -285,6 +285,7 @@ void PairBuckMDF::write_restart(FILE *fp)
         fwrite(&rho[i][j],sizeof(double),1,fp);
         fwrite(&c[i][j],sizeof(double),1,fp);
         fwrite(&cut[i][j],sizeof(double),1,fp);
+        fwrite(&cut_inner[i][j],sizeof(double),1,fp);
       }
     }
 }
@@ -311,11 +312,13 @@ void PairBuckMDF::read_restart(FILE *fp)
           utils::sfread(FLERR,&rho[i][j],sizeof(double),1,fp,NULL,error);
           utils::sfread(FLERR,&c[i][j],sizeof(double),1,fp,NULL,error);
           utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_inner[i][j],sizeof(double),1,fp,NULL,error);
         }
         MPI_Bcast(&a[i][j],1,MPI_DOUBLE,0,world);
         MPI_Bcast(&rho[i][j],1,MPI_DOUBLE,0,world);
         MPI_Bcast(&c[i][j],1,MPI_DOUBLE,0,world);
         MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_inner[i][j],1,MPI_DOUBLE,0,world);
       }
     }
 }
@@ -327,6 +330,7 @@ void PairBuckMDF::read_restart(FILE *fp)
 void PairBuckMDF::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&cut_inner_global,sizeof(double),1,fp);
   fwrite(&offset_flag,sizeof(int),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
   fwrite(&tail_flag,sizeof(int),1,fp);
@@ -340,11 +344,13 @@ void PairBuckMDF::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error);
+    utils::sfread(FLERR,&cut_inner_global,sizeof(double),1,fp,NULL,error);
     utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error);
     utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error);
     utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error);
   }
   MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_inner_global,1,MPI_DOUBLE,0,world);
   MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
   MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
   MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
diff --git a/unittest/force-styles/tests/mol-pair-buck_mdf.yaml b/unittest/force-styles/tests/mol-pair-buck_mdf.yaml
new file mode 100644
index 0000000000..0674c1f56b
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-buck_mdf.yaml
@@ -0,0 +1,100 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 20:03:37 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair buck/mdf
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: buck/mdf 6.5 8.0
+pair_coeff: ! |
+  1 1 170339.505032359 0.166879344173798 13.642356513989
+  1 2 85988.1490021027 0.116722557424471 0.80085535265993
+  1 3 169866.420176425 0.190286500706475 29.9623467274028
+  1 4 147160.913151695 0.186942613268455 23.3320434749744
+  1 5 147160.913151695 0.186942613268455 23.3320434749744
+  2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
+  2 3 85535.686235147 0.140128612516736 2.39406114840173
+  2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
+  2 5 74124.142292174 0.136784828511181 1.79395952625758
+  3 3 169504.649065961 0.213692863412526 60.0617510100503
+  3 4 146835.114678908 0.210349185259049 47.3225728524629
+  3 5 146835.114678908 0.210349185259049 47.3225728524629
+  4 4 127198.698386798 0.207005479340455 37.2289658745028
+  4 5 127198.698386798 0.207005479340455 37.2289658745028
+  5 5 127198.698386798 0.207005479340455 37.2289658745028
+extract: ! |
+  a 2
+  c 2
+natoms: 29
+init_vdwl: 143.750172479889
+init_coul: 0
+init_stress: ! |2-
+   2.8545976884034133e+02  2.8737056463500437e+02  4.6112835758703841e+02 -5.4336275648975430e+01  3.0319466756231911e+01  4.6620664187526550e+01
+init_forces: ! |2
+    1 -4.1623775151169555e+00  3.8386433272823908e+01  4.8752021330530219e+01
+    2  2.3627361587143497e+01  1.9437613546652713e+01 -2.7808992069327079e+01
+    3 -1.9523183463523988e+01 -5.0755464292132672e+01 -2.0167041215602033e+01
+    4 -4.2090797368144548e+00  1.1066584315991297e+00 -2.9972388697672767e+00
+    5 -1.3267826706072230e+00 -2.2204322651025663e+00  6.0778809239934031e+00
+    6 -7.1123087387748683e+01  7.7052619768181358e+01  6.6070798021478453e+01
+    7  1.0818938743625450e-01 -2.1456243768010403e+01 -1.2988779129476640e+02
+    8  2.7685557706153210e+00 -6.4055292922227114e+00  3.5054112799000308e+01
+    9  1.0385287961110039e+01  1.1200082491913735e+01  4.5981266170177641e+01
+   10  4.8483647065769190e+01 -6.2863074345822859e+01 -1.7919412685351613e+01
+   11 -1.1854581336088006e+00 -3.0186793607682243e+00 -4.9190264271625024e+00
+   12  8.7531866758949892e+00  4.0319784496217750e+00 -3.6939594183275126e+00
+   13  4.4340053941471904e+00 -1.7594770981988275e+00 -8.0345378469635742e-02
+   14 -1.8210424913812684e+00  3.6741934665079351e-01 -4.6918123727015333e+00
+   15 -1.0513516741244620e-01  4.6130035923795170e+00  1.6347265243446252e+00
+   16  4.1042300521196935e+01 -3.2293527205761428e+01 -9.0261475177059907e+01
+   17 -3.6114860006015803e+01  2.4604268415609937e+01  9.8841340163463499e+01
+   18 -1.8825765982480234e-02 -3.1986826093735314e-02  2.8598555002578602e-02
+   19  2.6246126725284639e-04 -1.3985991770179971e-04  1.2500135502022498e-03
+   20 -7.4158628864573635e-04 -7.5372669545694228e-04  2.6948946623672683e-04
+   21 -1.0785489161434048e+01 -1.2742891547555134e+01  3.6432159976717223e+01
+   22 -1.7555580076314030e+01 -4.2541303797868011e+00 -2.7543135747499065e+01
+   23  2.8333539309671401e+01  1.7005761819019146e+01 -8.8808401648973057e+00
+   24  6.9230215474812358e+00 -3.3463347678609331e+01  1.8600721086131170e+01
+   25 -2.4509700105485905e+01  3.9444178844087432e+00 -2.0606959962131530e+01
+   26  1.7575837949428792e+01  2.9510208924646768e+01  1.9863422163776494e+00
+   27  6.6487363315433221e+00 -3.6337564791281956e+01  1.3616115657254987e+01
+   28 -2.7672094503404313e+01  1.1892775106158119e+01 -1.8723460085236635e+01
+   29  2.1029505808433630e+01  2.4450001388294194e+01  5.1038879408118385e+00
+run_vdwl: 120.390339444037
+run_coul: 0
+run_stress: ! |2-
+   2.5557076115460899e+02  2.5949083036036279e+02  3.7924820713448941e+02 -5.4331912086309863e+01  2.7329510888117166e+01  4.1741880429358943e+01
+run_forces: ! |2
+    1 -9.5106296778717858e-01  3.5350903139580076e+01  3.9457788501955015e+01
+    2  1.8087885768281200e+01  1.4881431751248465e+01 -2.0866803303326282e+01
+    3 -1.9025510717853550e+01 -4.1963958840837172e+01 -1.6664478809553827e+01
+    4 -3.9859941166892718e+00  1.0788502407049387e+00 -2.9029954145128887e+00
+    5 -1.2023709090005723e+00 -2.0086881004005659e+00  5.6818744816238880e+00
+    6 -6.0409708693069774e+01  6.4308051724265454e+01  4.2296795072550239e+01
+    7  9.3619774012754076e-01 -1.7314182498123468e+01 -9.7141371175003627e+01
+    8  8.4374815617239507e-01 -3.2803127898386091e+00  3.3704959962345320e+01
+    9  8.3054223919475838e+00  8.6081913218743473e+00  3.6111642806027483e+01
+   10  4.2561464320368003e+01 -5.5914107881428244e+01 -1.7451016581627673e+01
+   11 -1.1800067991818264e+00 -2.7475271110814830e+00 -4.5818283809538558e+00
+   12  8.4354686158616836e+00  3.9901659185061922e+00 -4.1473570573211056e+00
+   13  4.1920571556670385e+00 -1.5869395008460414e+00 -6.2699936272915119e-02
+   14 -1.6199433911252872e+00  2.6217248188321979e-01 -4.1331654538138283e+00
+   15 -2.0331708492334666e-01  4.5411734718704624e+00  1.7063124925553061e+00
+   16  3.3204345703794395e+01 -2.7557620088049639e+01 -6.8101198549810292e+01
+   17 -2.7956867632127889e+01  1.9379723739082340e+01  7.7078799406759330e+01
+   18 -1.8736484154392354e-02 -3.1832301275527011e-02  2.8465565812628272e-02
+   19  1.9235280815687152e-04 -1.9937323111483010e-04  1.2555083173809050e-03
+   20 -6.5720491792300236e-04 -6.8003272156836258e-04  2.7292955437743918e-04
+   21 -9.1337929183030120e+00 -9.9740199991125511e+00  2.9985651190373691e+01
+   22 -1.4775515115956688e+01 -3.7890888804029199e+00 -2.2670105420722507e+01
+   23  2.3901606557704575e+01  1.3772050192861254e+01 -7.3071673474361880e+00
+   24  7.5921777719466190e+00 -2.9274214151414398e+01  1.7211122387283904e+01
+   25 -2.2853224935112188e+01  3.3601440486173679e+00 -1.9347511864642978e+01
+   26  1.5250008770356276e+01  2.5905305780853841e+01  2.1161920651718211e+00
+   27  5.7138512823990517e+00 -3.0278816202265425e+01  1.0694975152036214e+01
+   28 -2.2862795498173114e+01  9.8830391808041718e+00 -1.5214428418290540e+01
+   29  1.7155077880941484e+01  2.0400984758876589e+01  4.5160201909218829e+00
+...

From 0db1c66b039c728b3d788880f81e800035d44fae Mon Sep 17 00:00:00 2001
From: Adrian-Diaz <adriandiaz@ufl.edu>
Date: Mon, 3 Aug 2020 20:16:20 -0400
Subject: [PATCH 045/122] triclinic compatibility

---
 src/comm_tiled.cpp                            | 40 ++++++---
 .../atomic-pair-colloid_multi_triclinic.yaml  | 86 +++++++++++++++++++
 2 files changed, 115 insertions(+), 11 deletions(-)
 create mode 100644 unittest/force-styles/tests/atomic-pair-colloid_multi_triclinic.yaml

diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 03cb56921a..893d0f23d8 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -113,11 +113,6 @@ void CommTiled::init()
   int bufextra_old = bufextra;
   init_exchange();
   if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
-
-  // temporary restrictions
-
-  if (triclinic)
-    error->all(FLERR,"Cannot yet use comm_style tiled with triclinic box");
 }
 
 /* ----------------------------------------------------------------------
@@ -132,15 +127,23 @@ void CommTiled::setup()
   // domain properties used in setup method and methods it calls
 
   dimension = domain->dimension;
-  prd = domain->prd;
-  boxlo = domain->boxlo;
-  boxhi = domain->boxhi;
-  sublo = domain->sublo;
-  subhi = domain->subhi;
-
   int *periodicity = domain->periodicity;
   int ntypes = atom->ntypes;
 
+  if (triclinic == 0) {
+    prd = domain->prd;
+    boxlo = domain->boxlo;
+    boxhi = domain->boxhi;
+    sublo = domain->sublo;
+    subhi = domain->subhi;
+  } else {
+    prd = domain->prd_lamda;
+    boxlo = domain->boxlo_lamda;
+    boxhi = domain->boxhi_lamda;
+    sublo = domain->sublo_lamda;
+    subhi = domain->subhi_lamda;
+  }
+
   // set function pointers
 
   if (layout != Comm::LAYOUT_TILED) {
@@ -189,6 +192,13 @@ void CommTiled::setup()
     cutghost[1] = cut * length1;
     length2 = h_inv[2];
     cutghost[2] = cut * length2;
+    if (mode == Comm::MULTI){
+      for (i = 1; i <= ntypes; i++) {
+        cutghostmulti[i][0] *= length0;
+        cutghostmulti[i][1] *= length1;
+        cutghostmulti[i][2] *= length2;
+      }
+    }
   }
 
   if ((periodicity[0] && cutghost[0] > prd[0]) ||
@@ -347,6 +357,10 @@ void CommTiled::setup()
             pbc_flag[iswap][i] = 1;
             if (idir == 0) pbc[iswap][i][idim] = 1;
             else pbc[iswap][i][idim] = -1;
+            if (triclinic) {
+              if (idim == 1) pbc[iswap][i][5] = pbc[iswap][i][idim];
+              if (idim == 2) pbc[iswap][i][4] = pbc[iswap][i][3] = pbc[iswap][i][idim];
+            }
             sbox[0] = MAX(oboxlo[0],lo2[0]);
             sbox[1] = MAX(oboxlo[1],lo2[1]);
             sbox[2] = MAX(oboxlo[2],lo2[2]);
@@ -397,6 +411,10 @@ void CommTiled::setup()
             pbc_flag[iswap][i] = 1;
             if (idir == 0) pbc[iswap][i][idim] = 1;
             else pbc[iswap][i][idim] = -1;
+            if (triclinic) {
+              if (idim == 1) pbc[iswap][i][5] = pbc[iswap][i][idim];
+              if (idim == 2) pbc[iswap][i][4] = pbc[iswap][i][3] = pbc[iswap][i][idim];
+            }
             sbox[0] = MAX(oboxlo[0],lo2[0]);
             sbox[1] = MAX(oboxlo[1],lo2[1]);
             sbox[2] = MAX(oboxlo[2],lo2[2]);
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi_triclinic.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi_triclinic.yaml
new file mode 100644
index 0000000000..8d6a237162
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-colloid_multi_triclinic.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 16:06:24 202
+epsilon: 5e-11
+prerequisites: ! |
+  pair colloid
+pre_commands: ! |
+  variable units index lj
+post_commands: ! |
+  neighbor 1.0 multi
+  comm_style brick
+  comm_modify mode multi
+  change_box all triclinic
+input_file: in.colloid
+pair_style: colloid 12.5
+pair_coeff: ! |
+  1 1  1.0 1.0 5.0 5.0 12.5
+  1 2  5.0 1.0 5.0 0.0 7.0
+  2 2 10.0 1.0 0.0 0.0 2.5
+extract: ! ""
+natoms: 27
+init_vdwl: -0.250265293649414
+init_coul: 0
+init_stress: ! |2-
+   1.6693554149342913e+00  1.1752557173260270e+01  1.0084916384631617e+00 -5.5164068587184527e+00  3.4448938909043431e-01  2.8524984331506258e+00
+init_forces: ! |2
+    1  7.2698902368314056e-02  7.6228314794484775e-02  1.0726717051410484e-01
+    2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
+    3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
+    4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
+    5 -3.6475105049685402e-02 -2.2992583864092257e-02  1.6166097759476136e-02
+    6  5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
+    7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
+    8  6.2576206692511894e-03  1.1942031910109577e-03  8.5598267089392085e-04
+    9  1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
+   10  1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
+   11  7.4457152913473112e-04  5.3043528596594623e-05  1.1848179655097060e-04
+   12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
+   13 -1.1259391902077470e-01  1.6396787556459839e-02 -9.0455786475091124e-04
+   14 -2.4411189619188785e-04 -5.8284002050384879e-05  1.8046434825690733e-05
+   15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
+   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815386e+00
+   17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
+   18  1.0304762560041125e-01  7.8062023784307467e-03  1.9257495383127633e-02
+   19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  4.2501672350519284e-02  6.8582908647593938e-03 -6.8677246013076107e-02
+   22 -2.2945818607502839e+00  1.1603382884260454e+00 -2.3594708301087310e+00
+   23  2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
+   24 -8.0648597970214809e-04  1.1943689027481706e-04 -9.8441554909815322e-04
+   25  6.1663239781204458e-04 -2.9236784591333030e-04  3.5387752678593654e-03
+   26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045054e+00
+   27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
+run_vdwl: 0.0367090517931737
+run_coul: 0
+run_stress: ! |2-
+   3.2547164843322691e+00  1.2822272288053391e+01  2.9381904014809663e+00 -6.5755478139675931e+00  2.3052669923975411e+00  1.5140903126232879e+00
+run_forces: ! |2
+    1  5.8196197291625715e-02  7.7034242946349946e-02  1.0456829776646254e-01
+    2 -4.1552988555246327e-02 -1.1540194679885485e-02  1.5467509805429100e-01
+    3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
+    4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
+    5 -3.3316803862839438e-02 -2.1131495092834646e-02  1.4963198384123119e-02
+    6  4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
+    7  1.0396652127649081e-03  7.5317021954246196e-04  4.1930480907776011e-05
+    8  6.4423457305213877e-03  1.1468835414812518e-03  6.8526191116136061e-04
+    9  1.7585178109228492e+00 -4.3823551563819700e+00 -1.2468505588145766e+00
+   10  1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
+   11  7.9839096035526857e-04  6.5881060273478105e-05  1.3840230606223543e-04
+   12  1.8540711169000120e-04  3.9935505493718929e-04  1.2187452986589205e-04
+   13 -1.4075050026169886e-01  1.8204883476184704e-02 -2.0674384501958810e-03
+   14 -2.4452271394244688e-04 -5.7393635529214755e-05  1.6908863929994165e-05
+   15 -3.4577717467029726e-03 -9.3350658134032599e-04 -1.5696623820874889e-03
+   16  5.4762334392971725e+00 -3.3427628201841184e+00  5.8008787111000641e+00
+   17 -1.7123087875076635e-02  1.5861563712562771e-02 -1.3049347364948664e-02
+   18  1.1434938302418582e-01  8.6112942994291432e-03  2.0292892978926169e-02
+   19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  4.1446743356056415e-02  8.4986882092498717e-03 -7.1565549648589466e-02
+   22 -5.5269240273286284e+00  3.3665609275390551e+00 -5.7932229791606371e+00
+   23  1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
+   24 -7.5222270706101302e-04  1.1318969997713211e-04 -9.2841932954143037e-04
+   25  1.1778375109233736e-03 -7.1254208855308434e-05  3.8035457799329383e-03
+   26 -1.6497221843622811e+00  4.4233264004281976e+00  1.2763820593322663e+00
+   27 -1.3345796635606427e-01  3.6623792481486235e-02 -5.6711027332452084e-02
+...

From de828fceafa7aa23ce9b65e491023c05fe3b708d Mon Sep 17 00:00:00 2001
From: abhishandy <abhishek.sandy@gmail.com>
Date: Mon, 3 Aug 2020 20:48:11 -0400
Subject: [PATCH 046/122] test for cosine/squared

---
 .../tests/mol-pair-cosine_squared.yaml        | 98 +++++++++++++++++++
 1 file changed, 98 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-cosine_squared.yaml

diff --git a/unittest/force-styles/tests/mol-pair-cosine_squared.yaml b/unittest/force-styles/tests/mol-pair-cosine_squared.yaml
new file mode 100644
index 0000000000..ca126203bd
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-cosine_squared.yaml
@@ -0,0 +1,98 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 20:46:36 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair cosine/squared
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: cosine/squared 8.0
+pair_coeff: ! |
+  1 1 0.02 2.80615512077343 6.25 wca
+  1 2 0.01 1.9643085845414 4.375
+  1 3 0.02 3.19901683768171 7.125 wca
+  1 4 0.0173205080756888 3.14289373526624 7 wca
+  1 5 0.0173205080756888 3.14289373526624 7 wca
+  2 2 0.005 1.12246204830937 2.5 wca
+  2 3 0.01 2.35717030144968 5.25 wca
+  2 4 0.005 0.561231024154687 1.25 wca
+  2 5 0.00866025403784439 2.30104719903421 5.125 wca
+  3 3 0.02 3.59187855458999 wca
+  3 4 0.0173205080756888 3.53575545217453 7.875 wca
+  3 5 0.0173205080756888 3.53575545217453 7.875
+  4 4 0.015 3.47963234975906 7.75 wca
+  4 5 0.015 3.47963234975906 7.75 wca
+  5 5 0.015 3.47963234975906 7.75 wca
+extract: ! ""
+natoms: 29
+init_vdwl: 743.463090276839
+init_coul: 0
+init_stress: ! |2-
+   2.1615191386773317e+03  2.1833503580687548e+03  4.6304037820363574e+03 -7.5575560824755155e+02  1.6895783707398664e+01  6.6358284339784689e+02
+init_forces: ! |2
+    1 -2.3329022081476449e+01  2.6992842685624959e+02  3.3272330534500645e+02
+    2  1.5828736263760558e+02  1.3024841197748106e+02 -1.8629415637216283e+02
+    3 -1.4542889594788969e+02 -3.8847535524587693e+02 -1.3923064678402602e+02
+    4 -6.3904517215596396e-02 -5.2798715649958680e-02 -5.4165273652241559e-02
+    5 -1.7095757265662631e-01 -4.3920987156044811e-01  1.6225984662307766e-01
+    6 -8.3190467433390165e+02  9.6394063779339410e+02  1.1509096361607592e+03
+    7  5.8199535653327224e+01 -3.3609847795404386e+02 -1.7179587637669722e+03
+    8  1.4451245131105273e+02 -1.0927798346835793e+02  3.9991128748155791e+02
+    9  7.9161294099509263e+01  8.5267804683808123e+01  3.5031393741204874e+02
+   10  5.2880587000195203e+02 -6.1626859702258218e+02 -1.9317373233135118e+02
+   11  1.8952689551789748e-02 -3.6450410348181445e-02 -3.3396200051671127e-02
+   12  2.2035159898428315e+01  1.6590483801640513e+01 -1.3818830456546248e+01
+   13 -7.8051328155993444e-03 -2.7011243112010194e-03 -2.9982254825017089e-04
+   14 -5.5569171518692114e-03 -3.1316520318879762e-03  1.0073763915512332e-02
+   15  9.3956142822199072e-03  1.1152407709318191e-02 -4.5084021402007016e-03
+   16  4.6325614229460302e+02 -3.3086684917432308e+02 -1.1893020922871999e+03
+   17 -4.5334256247808645e+02  3.1554466546539931e+02  1.2058468663158430e+03
+   18 -7.5859879013200010e-03 -2.5114623847467463e-02  2.3921871449112828e-02
+   19 -1.1200701803994876e-03 -2.7710305580492499e-03  9.1685676624970961e-03
+   20 -2.5429910657975129e-03 -1.8881653563463095e-03  1.3146114386773950e-03
+   21 -7.1583952136835748e+01 -8.1596430861608582e+01  2.2591118334556461e+02
+   22 -1.0808797226522465e+02 -2.6193860493159715e+01 -1.6957922788467434e+02
+   23  1.7964455476428947e+02  1.0782071800475833e+02 -5.6306135218067304e+01
+   24  3.6589016132940543e+01 -2.1183732293677465e+02  1.1216016732332183e+02
+   25 -1.4851479548373814e+02  2.3905963729458676e+01 -1.2485730213205329e+02
+   26  1.1190938946001918e+02  1.8789684375277903e+02  1.2648102455468822e+01
+   27  5.1824366297393510e+01 -2.2703801913974428e+02  9.0836214781190961e+01
+   28 -1.8041288881401439e+02  7.7534058664543707e+01 -1.2206933806761211e+02
+   29  1.2861074587519965e+02  1.4952779475291308e+02  3.1215155717207590e+01
+run_vdwl: 138.84942616973
+run_coul: 0
+run_stress: ! |2-
+   6.0136495846745959e+02  6.4995379171192496e+02  4.4475273022545485e+02 -3.1112386858484194e+02 -3.8009536720666702e+01  1.1540848783367785e+02
+run_forces: ! |2
+    1  1.3042154705346858e+01  8.0539904184860575e+01  6.0051447572075141e+01
+    2  1.8554316294662915e+01  1.4018577318380505e+01 -2.2755279352656078e+01
+    3 -2.5324783988415788e+02  1.0110410533211522e+02  8.7528442607718034e+01
+    4 -3.1809660168349504e-02 -2.9491971926033152e-02 -2.8716284896025381e-02
+    5 -1.3134256417056422e-01 -3.4400226320027077e-01  1.1098031453974591e-01
+    6  1.1180852439110377e+02 -9.3599360558085635e+01 -1.3909061025984050e+02
+    7  3.8005994053101322e+00 -1.0712738979126327e+01 -4.2380800195414281e+01
+    8 -1.8783668075963579e+01  1.8908456129170442e+01  5.5074604837454501e+01
+    9  1.1196856732765058e+01  1.3206239484542412e+01  4.9873499745541842e+01
+   10  5.7965329924045115e+01 -8.3681759892771666e+01 -9.1665713246054210e+01
+   11  1.3671615245526030e-02 -2.5204645899117618e-02 -2.6347907195008107e-02
+   12  1.8108990545723650e+01  1.7512000634737458e+01 -1.2075917323361118e+01
+   13 -5.8213794872194876e-03 -3.2451580623202463e-03 -6.3493288084304797e-04
+   14 -5.7939768065234064e-03 -3.1571165821108705e-03  1.0479945975082779e-02
+   15  1.3062052018860064e-02  1.4052867528740513e-02 -7.1561812543424388e-03
+   16  5.2367855810691822e+01 -6.6912813000960085e+01  1.4594377909777540e+01
+   17 -1.4633796486592749e+01  1.0018854994891072e+01  4.0794380526150178e+01
+   18 -7.7947805595989725e-03 -2.5197372022914562e-02  2.4146653203441139e-02
+   19 -9.1635211634190947e-04 -2.3212580299985489e-03  8.8815289457890041e-03
+   20 -2.3872690758600574e-03 -1.8164416505834064e-03  1.1047554549732644e-03
+   21 -9.9508590154574730e+00 -1.2000590725923971e+01  3.8883052797020682e+01
+   22 -1.8316449775420068e+01 -4.4398813533025958e+00 -2.9440297227159924e+01
+   23  2.8241464838542413e+01  1.6469765778370956e+01 -9.4184978256053515e+00
+   24  1.2412523684255213e+01 -3.6443308440388385e+01  2.3773749179572128e+01
+   25 -3.0030497348451107e+01  5.3791965267018789e+00 -2.5777972255019399e+01
+   26  1.7601898030125380e+01  3.1030277597742348e+01  1.9565163453989600e+00
+   27  3.4853021063422780e+00 -3.8980356049683181e+01  1.1690463271668129e+01
+   28 -2.5472026590932217e+01  1.1754820471432726e+01 -1.7174321002767144e+01
+   29  2.2008453023180525e+01  2.7248993907140910e+01  5.4661360036080850e+00
+...

From a921c44a4f650021bf57656497d3b581642a8ff5 Mon Sep 17 00:00:00 2001
From: abhishandy <abhishek.sandy@gmail.com>
Date: Mon, 3 Aug 2020 20:48:37 -0400
Subject: [PATCH 047/122] fix bug in writing data

---
 src/USER-MISC/pair_cosine_squared.cpp | 14 ++++++++++----
 1 file changed, 10 insertions(+), 4 deletions(-)

diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp
index 7f3f6259d4..b9a1817737 100644
--- a/src/USER-MISC/pair_cosine_squared.cpp
+++ b/src/USER-MISC/pair_cosine_squared.cpp
@@ -323,8 +323,11 @@ void PairCosineSquared::read_restart_settings(FILE *fp)
 void PairCosineSquared::write_data(FILE *fp)
 {
   for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp, "%d %g %g %g %d\n", i, epsilon[i][i], sigma[i][i],
-            cut[i][i], wcaflag[i][i]);
+  {
+    fprintf(fp, "%d %g %g %g", i, epsilon[i][i], sigma[i][i], cut[i][i]);
+    if (wcaflag[i][i]) fprintf(fp, " wca");
+    fprintf(fp, "\n");
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -335,8 +338,11 @@ void PairCosineSquared::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 %d\n", i, j, epsilon[i][j], sigma[i][j],
-              cut[i][j], wcaflag[i][j]);
+    {
+      fprintf(fp, "%d %d %g %g %g", i, j, epsilon[i][j], sigma[i][j], cut[i][j]);
+      if (wcaflag[i][j]) fprintf(fp, " wca");
+      fprintf(fp, "\n");
+    }
 }
 
 /* ---------------------------------------------------------------------- */

From 6bc65dc14c55f02d43fc8ba54a9a3d2285606617 Mon Sep 17 00:00:00 2001
From: abhishandy <abhishek.sandy@gmail.com>
Date: Mon, 3 Aug 2020 20:49:02 -0400
Subject: [PATCH 048/122] reference typos in doc

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

diff --git a/doc/src/pair_cosine_squared.rst b/doc/src/pair_cosine_squared.rst
index a8cf206135..42e48a6641 100644
--- a/doc/src/pair_cosine_squared.rst
+++ b/doc/src/pair_cosine_squared.rst
@@ -54,7 +54,7 @@ between two point particles, where (:math:`\sigma, -\epsilon`) is the
 location of the (rightmost) minimum of the potential, as explained in
 the syntax section above.
 
-This potential was first used in (Cooke)_#CKD for a coarse-grained lipid
+This potential was first used in :ref:`(Cooke) <CKD>` for a coarse-grained lipid
 membrane model.  It is generally very useful as a non-specific
 interaction potential because it is fully adjustable in depth and width
 while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0)
@@ -63,7 +63,7 @@ energy calculations etc. This evidently requires *cutoff* to be larger
 than *sigma*\ .
 
 If the *wca* option is used then a Weeks-Chandler-Andersen potential
-(Weeks)_#WCA is added to the above specified cosine-squared potential,
+:ref:`(Weeks) <WCA>` is added to the above specified cosine-squared potential,
 specifically the following:
 
 .. math::

From d89a047461a6624d868f77b9d53444915870ab65 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 22:08:06 -0400
Subject: [PATCH 049/122] Simplify write data code

---
 src/USER-MISC/pair_cosine_squared.cpp | 14 ++++----------
 1 file changed, 4 insertions(+), 10 deletions(-)

diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp
index b9a1817737..ff0d763b2d 100644
--- a/src/USER-MISC/pair_cosine_squared.cpp
+++ b/src/USER-MISC/pair_cosine_squared.cpp
@@ -323,11 +323,8 @@ void PairCosineSquared::read_restart_settings(FILE *fp)
 void PairCosineSquared::write_data(FILE *fp)
 {
   for (int i = 1; i <= atom->ntypes; i++)
-  {
-    fprintf(fp, "%d %g %g %g", i, epsilon[i][i], sigma[i][i], cut[i][i]);
-    if (wcaflag[i][i]) fprintf(fp, " wca");
-    fprintf(fp, "\n");
-  }
+    fprintf(fp, "%d %g %g %g %s\n", i, epsilon[i][i], sigma[i][i], cut[i][i],
+            (wcaflag[i][i] ? "wca" : ""));
 }
 
 /* ----------------------------------------------------------------------
@@ -338,11 +335,8 @@ void PairCosineSquared::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", i, j, epsilon[i][j], sigma[i][j], cut[i][j]);
-      if (wcaflag[i][j]) fprintf(fp, " wca");
-      fprintf(fp, "\n");
-    }
+      fprintf(fp, "%d %d %g %g %g %s\n", i, j, epsilon[i][j], sigma[i][j],
+              cut[i][j], (wcaflag[i][j] ? "wca" : ""));
 }
 
 /* ---------------------------------------------------------------------- */

From ea900b3482602fab893675d4f8f0d16e9b0a987e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 22:17:04 -0400
Subject: [PATCH 050/122] add test input template for tiled with triclinic and
 multi-cutoff

---
 ...aml => atomic-pair-colloid_multi_tri.yaml} |  0
 .../tests/atomic-pair-colloid_tiled_tri.yaml  | 86 +++++++++++++++++++
 2 files changed, 86 insertions(+)
 rename unittest/force-styles/tests/{atomic-pair-colloid_multi_triclinic.yaml => atomic-pair-colloid_multi_tri.yaml} (100%)
 create mode 100644 unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml

diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi_triclinic.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
similarity index 100%
rename from unittest/force-styles/tests/atomic-pair-colloid_multi_triclinic.yaml
rename to unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
new file mode 100644
index 0000000000..d49b93ac0d
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 16:06:24 202
+epsilon: 5e-14
+prerequisites: ! |
+  pair colloid
+pre_commands: ! |
+  variable units index lj
+post_commands: ! |
+  neighbor 1.0 multi
+  comm_style tiled
+  comm_modify mode multi
+  change_box all triclinic
+input_file: in.colloid
+pair_style: colloid 12.5
+pair_coeff: ! |
+  1 1  1.0 1.0 5.0 5.0 12.5
+  1 2  5.0 1.0 5.0 0.0 7.0
+  2 2 10.0 1.0 0.0 0.0 2.5
+extract: ! ""
+natoms: 27
+init_vdwl: -0.250265293649414
+init_coul: 0
+init_stress: ! |2-
+   1.6693554149342913e+00  1.1752557173260270e+01  1.0084916384631617e+00 -5.5164068587184527e+00  3.4448938909043431e-01  2.8524984331506258e+00
+init_forces: ! |2
+    1  7.2698902368314056e-02  7.6228314794484775e-02  1.0726717051410484e-01
+    2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
+    3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
+    4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
+    5 -3.6475105049685402e-02 -2.2992583864092257e-02  1.6166097759476136e-02
+    6  5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
+    7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
+    8  6.2576206692511894e-03  1.1942031910109577e-03  8.5598267089392085e-04
+    9  1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
+   10  1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
+   11  7.4457152913473112e-04  5.3043528596594623e-05  1.1848179655097060e-04
+   12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
+   13 -1.1259391902077470e-01  1.6396787556459839e-02 -9.0455786475091124e-04
+   14 -2.4411189619188785e-04 -5.8284002050384879e-05  1.8046434825690733e-05
+   15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
+   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815386e+00
+   17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
+   18  1.0304762560041125e-01  7.8062023784307467e-03  1.9257495383127633e-02
+   19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  4.2501672350519284e-02  6.8582908647593938e-03 -6.8677246013076107e-02
+   22 -2.2945818607502839e+00  1.1603382884260454e+00 -2.3594708301087310e+00
+   23  2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
+   24 -8.0648597970214809e-04  1.1943689027481706e-04 -9.8441554909815322e-04
+   25  6.1663239781204458e-04 -2.9236784591333030e-04  3.5387752678593654e-03
+   26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045054e+00
+   27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
+run_vdwl: 0.0367090517931737
+run_coul: 0
+run_stress: ! |2-
+   3.2547164843322691e+00  1.2822272288053391e+01  2.9381904014809663e+00 -6.5755478139675931e+00  2.3052669923975411e+00  1.5140903126232879e+00
+run_forces: ! |2
+    1  5.8196197291625715e-02  7.7034242946349946e-02  1.0456829776646254e-01
+    2 -4.1552988555246327e-02 -1.1540194679885485e-02  1.5467509805429100e-01
+    3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
+    4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
+    5 -3.3316803862839438e-02 -2.1131495092834646e-02  1.4963198384123119e-02
+    6  4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
+    7  1.0396652127649081e-03  7.5317021954246196e-04  4.1930480907776011e-05
+    8  6.4423457305213877e-03  1.1468835414812518e-03  6.8526191116136061e-04
+    9  1.7585178109228492e+00 -4.3823551563819700e+00 -1.2468505588145766e+00
+   10  1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
+   11  7.9839096035526857e-04  6.5881060273478105e-05  1.3840230606223543e-04
+   12  1.8540711169000120e-04  3.9935505493718929e-04  1.2187452986589205e-04
+   13 -1.4075050026169886e-01  1.8204883476184704e-02 -2.0674384501958810e-03
+   14 -2.4452271394244688e-04 -5.7393635529214755e-05  1.6908863929994165e-05
+   15 -3.4577717467029726e-03 -9.3350658134032599e-04 -1.5696623820874889e-03
+   16  5.4762334392971725e+00 -3.3427628201841184e+00  5.8008787111000641e+00
+   17 -1.7123087875076635e-02  1.5861563712562771e-02 -1.3049347364948664e-02
+   18  1.1434938302418582e-01  8.6112942994291432e-03  2.0292892978926169e-02
+   19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  4.1446743356056415e-02  8.4986882092498717e-03 -7.1565549648589466e-02
+   22 -5.5269240273286284e+00  3.3665609275390551e+00 -5.7932229791606371e+00
+   23  1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
+   24 -7.5222270706101302e-04  1.1318969997713211e-04 -9.2841932954143037e-04
+   25  1.1778375109233736e-03 -7.1254208855308434e-05  3.8035457799329383e-03
+   26 -1.6497221843622811e+00  4.4233264004281976e+00  1.2763820593322663e+00
+   27 -1.3345796635606427e-01  3.6623792481486235e-02 -5.6711027332452084e-02
+...

From 89d85436f10ad40ee24d5d7f28d08389a55efb08 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 22:42:18 -0400
Subject: [PATCH 051/122] update reference data for triclinic case

---
 .../tests/atomic-pair-colloid_multi_tri.yaml  | 90 +++++++++----------
 .../tests/atomic-pair-colloid_tiled_tri.yaml  | 90 +++++++++----------
 2 files changed, 90 insertions(+), 90 deletions(-)

diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
index 8d6a237162..0ef29011c8 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Mon Aug  3 16:06:24 202
-epsilon: 5e-11
+date_generated: Mon Aug  3 22:40:52 202
+epsilon: 5e-13
 prerequisites: ! |
   pair colloid
 pre_commands: ! |
@@ -22,65 +22,65 @@ natoms: 27
 init_vdwl: -0.250265293649414
 init_coul: 0
 init_stress: ! |2-
-   1.6693554149342913e+00  1.1752557173260270e+01  1.0084916384631617e+00 -5.5164068587184527e+00  3.4448938909043431e-01  2.8524984331506258e+00
+   1.6693554149342911e+00  1.1752557173260259e+01  1.0084916384631786e+00 -5.5164068587184580e+00  3.4448938909043375e-01  2.8524984331506325e+00
 init_forces: ! |2
-    1  7.2698902368314056e-02  7.6228314794484775e-02  1.0726717051410484e-01
+    1  7.2698902368313792e-02  7.6228314794484928e-02  1.0726717051410495e-01
     2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
     3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
     4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
     5 -3.6475105049685402e-02 -2.2992583864092257e-02  1.6166097759476136e-02
-    6  5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
+    6  5.4769180740244731e-04 -2.4426732691233955e-02 -3.6444902428179146e-02
     7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
-    8  6.2576206692511894e-03  1.1942031910109577e-03  8.5598267089392085e-04
-    9  1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
-   10  1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
-   11  7.4457152913473112e-04  5.3043528596594623e-05  1.1848179655097060e-04
+    8  6.2576206692511894e-03  1.1942031910109575e-03  8.5598267089392129e-04
+    9  1.8304752931477772e+00 -4.3380838069003751e+00 -1.2763141904695217e+00
+   10  1.0456768773213966e-01 -2.8797785965171449e-02 -1.0768387599117872e-02
+   11  7.4457152913473068e-04  5.3043528596594895e-05  1.1848179655097051e-04
    12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
-   13 -1.1259391902077470e-01  1.6396787556459839e-02 -9.0455786475091124e-04
-   14 -2.4411189619188785e-04 -5.8284002050384879e-05  1.8046434825690733e-05
+   13 -1.1259391902077470e-01  1.6396787556459836e-02 -9.0455786475091167e-04
+   14 -2.4411189619188755e-04 -5.8284002050384791e-05  1.8046434825690706e-05
    15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
-   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815386e+00
+   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815390e+00
    17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
-   18  1.0304762560041125e-01  7.8062023784307467e-03  1.9257495383127633e-02
+   18  1.0304762560041145e-01  7.8062023784307155e-03  1.9257495383127543e-02
    19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
    20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.2501672350519284e-02  6.8582908647593938e-03 -6.8677246013076107e-02
-   22 -2.2945818607502839e+00  1.1603382884260454e+00 -2.3594708301087310e+00
-   23  2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
-   24 -8.0648597970214809e-04  1.1943689027481706e-04 -9.8441554909815322e-04
+   21  4.2501672350519284e-02  6.8582908647593982e-03 -6.8677246013076107e-02
+   22 -2.2945818607502835e+00  1.1603382884260451e+00 -2.3594708301087310e+00
+   23  2.5606115583434334e-02 -1.0270997331622238e-01 -1.1451933998746676e-01
+   24 -8.0648597970214874e-04  1.1943689027481719e-04 -9.8441554909815452e-04
    25  6.1663239781204458e-04 -2.9236784591333030e-04  3.5387752678593654e-03
    26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045054e+00
    27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
-run_vdwl: 0.0367090517931737
+run_vdwl: 0.0367090517931635
 run_coul: 0
 run_stress: ! |2-
-   3.2547164843322691e+00  1.2822272288053391e+01  2.9381904014809663e+00 -6.5755478139675931e+00  2.3052669923975411e+00  1.5140903126232879e+00
+   3.2547164843321998e+00  1.2822272288053016e+01  2.9381904014809583e+00 -6.5755478139674493e+00  2.3052669923975677e+00  1.5140903126232053e+00
 run_forces: ! |2
-    1  5.8196197291625715e-02  7.7034242946349946e-02  1.0456829776646254e-01
-    2 -4.1552988555246327e-02 -1.1540194679885485e-02  1.5467509805429100e-01
-    3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
-    4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
-    5 -3.3316803862839438e-02 -2.1131495092834646e-02  1.4963198384123119e-02
-    6  4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
-    7  1.0396652127649081e-03  7.5317021954246196e-04  4.1930480907776011e-05
-    8  6.4423457305213877e-03  1.1468835414812518e-03  6.8526191116136061e-04
-    9  1.7585178109228492e+00 -4.3823551563819700e+00 -1.2468505588145766e+00
-   10  1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
-   11  7.9839096035526857e-04  6.5881060273478105e-05  1.3840230606223543e-04
-   12  1.8540711169000120e-04  3.9935505493718929e-04  1.2187452986589205e-04
-   13 -1.4075050026169886e-01  1.8204883476184704e-02 -2.0674384501958810e-03
-   14 -2.4452271394244688e-04 -5.7393635529214755e-05  1.6908863929994165e-05
-   15 -3.4577717467029726e-03 -9.3350658134032599e-04 -1.5696623820874889e-03
-   16  5.4762334392971725e+00 -3.3427628201841184e+00  5.8008787111000641e+00
-   17 -1.7123087875076635e-02  1.5861563712562771e-02 -1.3049347364948664e-02
-   18  1.1434938302418582e-01  8.6112942994291432e-03  2.0292892978926169e-02
-   19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
+    1  5.8196197291626575e-02  7.7034242946349710e-02  1.0456829776646283e-01
+    2 -4.1552988555246369e-02 -1.1540194679885474e-02  1.5467509805429086e-01
+    3 -6.6558201800471888e-03 -9.8090417095619570e-04 -4.5870088099424298e-04
+    4 -1.6184658518487716e-02 -1.2048418808706531e-02 -1.2190156970179285e-02
+    5 -3.3316803862839500e-02 -2.1131495092834723e-02  1.4963198384123161e-02
+    6  4.7038346343351856e-04 -3.0307837184768479e-02 -4.3608938525025828e-02
+    7  1.0396652127649044e-03  7.5317021954245870e-04  4.1930480907775929e-05
+    8  6.4423457305213851e-03  1.1468835414812505e-03  6.8526191116135909e-04
+    9  1.7585178109228026e+00 -4.3823551563818404e+00 -1.2468505588145364e+00
+   10  1.3392700382201883e-01 -2.9471624976996413e-02 -9.0915578208389941e-03
+   11  7.9839096035526651e-04  6.5881060273478051e-05  1.3840230606223500e-04
+   12  1.8540711168999979e-04  3.9935505493719320e-04  1.2187452986588761e-04
+   13 -1.4075050026169872e-01  1.8204883476184680e-02 -2.0674384501958849e-03
+   14 -2.4452271394244732e-04 -5.7393635529214925e-05  1.6908863929994199e-05
+   15 -3.4577717467029808e-03 -9.3350658134032805e-04 -1.5696623820874909e-03
+   16  5.4762334392971521e+00 -3.3427628201841029e+00  5.8008787111000384e+00
+   17 -1.7123087875076739e-02  1.5861563712562882e-02 -1.3049347364948762e-02
+   18  1.1434938302418579e-01  8.6112942994289246e-03  2.0292892978925857e-02
+   19 -3.8092989065812349e-02 -1.9963855292591714e-02 -9.8568020007968171e-03
    20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.1446743356056415e-02  8.4986882092498717e-03 -7.1565549648589466e-02
-   22 -5.5269240273286284e+00  3.3665609275390551e+00 -5.7932229791606371e+00
-   23  1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
-   24 -7.5222270706101302e-04  1.1318969997713211e-04 -9.2841932954143037e-04
-   25  1.1778375109233736e-03 -7.1254208855308434e-05  3.8035457799329383e-03
-   26 -1.6497221843622811e+00  4.4233264004281976e+00  1.2763820593322663e+00
-   27 -1.3345796635606427e-01  3.6623792481486235e-02 -5.6711027332452084e-02
+   21  4.1446743356056477e-02  8.4986882092497468e-03 -7.1565549648589286e-02
+   22 -5.5269240273286080e+00  3.3665609275390400e+00 -5.7932229791606122e+00
+   23  1.5450935830291862e-02 -1.0557581147017453e-01 -1.1539704280712934e-01
+   24 -7.5222270706101790e-04  1.1318969997713260e-04 -9.2841932954143699e-04
+   25  1.1778375109233756e-03 -7.1254208855309979e-05  3.8035457799329474e-03
+   26 -1.6497221843622341e+00  4.4233264004280688e+00  1.2763820593322264e+00
+   27 -1.3345796635606499e-01  3.6623792481486409e-02 -5.6711027332452466e-02
 ...
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
index d49b93ac0d..25c84a5938 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Mon Aug  3 16:06:24 202
-epsilon: 5e-14
+date_generated: Mon Aug  3 22:40:52 202
+epsilon: 5e-13
 prerequisites: ! |
   pair colloid
 pre_commands: ! |
@@ -22,65 +22,65 @@ natoms: 27
 init_vdwl: -0.250265293649414
 init_coul: 0
 init_stress: ! |2-
-   1.6693554149342913e+00  1.1752557173260270e+01  1.0084916384631617e+00 -5.5164068587184527e+00  3.4448938909043431e-01  2.8524984331506258e+00
+   1.6693554149342911e+00  1.1752557173260259e+01  1.0084916384631786e+00 -5.5164068587184580e+00  3.4448938909043375e-01  2.8524984331506325e+00
 init_forces: ! |2
-    1  7.2698902368314056e-02  7.6228314794484775e-02  1.0726717051410484e-01
+    1  7.2698902368313792e-02  7.6228314794484928e-02  1.0726717051410495e-01
     2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
     3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
     4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
     5 -3.6475105049685402e-02 -2.2992583864092257e-02  1.6166097759476136e-02
-    6  5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
+    6  5.4769180740244731e-04 -2.4426732691233955e-02 -3.6444902428179146e-02
     7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
-    8  6.2576206692511894e-03  1.1942031910109577e-03  8.5598267089392085e-04
-    9  1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
-   10  1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
-   11  7.4457152913473112e-04  5.3043528596594623e-05  1.1848179655097060e-04
+    8  6.2576206692511894e-03  1.1942031910109575e-03  8.5598267089392129e-04
+    9  1.8304752931477772e+00 -4.3380838069003751e+00 -1.2763141904695217e+00
+   10  1.0456768773213966e-01 -2.8797785965171449e-02 -1.0768387599117872e-02
+   11  7.4457152913473068e-04  5.3043528596594895e-05  1.1848179655097051e-04
    12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
-   13 -1.1259391902077470e-01  1.6396787556459839e-02 -9.0455786475091124e-04
-   14 -2.4411189619188785e-04 -5.8284002050384879e-05  1.8046434825690733e-05
+   13 -1.1259391902077470e-01  1.6396787556459836e-02 -9.0455786475091167e-04
+   14 -2.4411189619188755e-04 -5.8284002050384791e-05  1.8046434825690706e-05
    15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
-   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815386e+00
+   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815390e+00
    17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
-   18  1.0304762560041125e-01  7.8062023784307467e-03  1.9257495383127633e-02
+   18  1.0304762560041145e-01  7.8062023784307155e-03  1.9257495383127543e-02
    19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
    20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.2501672350519284e-02  6.8582908647593938e-03 -6.8677246013076107e-02
-   22 -2.2945818607502839e+00  1.1603382884260454e+00 -2.3594708301087310e+00
-   23  2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
-   24 -8.0648597970214809e-04  1.1943689027481706e-04 -9.8441554909815322e-04
+   21  4.2501672350519284e-02  6.8582908647593982e-03 -6.8677246013076107e-02
+   22 -2.2945818607502835e+00  1.1603382884260451e+00 -2.3594708301087310e+00
+   23  2.5606115583434334e-02 -1.0270997331622238e-01 -1.1451933998746676e-01
+   24 -8.0648597970214874e-04  1.1943689027481719e-04 -9.8441554909815452e-04
    25  6.1663239781204458e-04 -2.9236784591333030e-04  3.5387752678593654e-03
    26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045054e+00
    27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
-run_vdwl: 0.0367090517931737
+run_vdwl: 0.0367090517931635
 run_coul: 0
 run_stress: ! |2-
-   3.2547164843322691e+00  1.2822272288053391e+01  2.9381904014809663e+00 -6.5755478139675931e+00  2.3052669923975411e+00  1.5140903126232879e+00
+   3.2547164843321998e+00  1.2822272288053016e+01  2.9381904014809583e+00 -6.5755478139674493e+00  2.3052669923975677e+00  1.5140903126232053e+00
 run_forces: ! |2
-    1  5.8196197291625715e-02  7.7034242946349946e-02  1.0456829776646254e-01
-    2 -4.1552988555246327e-02 -1.1540194679885485e-02  1.5467509805429100e-01
-    3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
-    4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
-    5 -3.3316803862839438e-02 -2.1131495092834646e-02  1.4963198384123119e-02
-    6  4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
-    7  1.0396652127649081e-03  7.5317021954246196e-04  4.1930480907776011e-05
-    8  6.4423457305213877e-03  1.1468835414812518e-03  6.8526191116136061e-04
-    9  1.7585178109228492e+00 -4.3823551563819700e+00 -1.2468505588145766e+00
-   10  1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
-   11  7.9839096035526857e-04  6.5881060273478105e-05  1.3840230606223543e-04
-   12  1.8540711169000120e-04  3.9935505493718929e-04  1.2187452986589205e-04
-   13 -1.4075050026169886e-01  1.8204883476184704e-02 -2.0674384501958810e-03
-   14 -2.4452271394244688e-04 -5.7393635529214755e-05  1.6908863929994165e-05
-   15 -3.4577717467029726e-03 -9.3350658134032599e-04 -1.5696623820874889e-03
-   16  5.4762334392971725e+00 -3.3427628201841184e+00  5.8008787111000641e+00
-   17 -1.7123087875076635e-02  1.5861563712562771e-02 -1.3049347364948664e-02
-   18  1.1434938302418582e-01  8.6112942994291432e-03  2.0292892978926169e-02
-   19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
+    1  5.8196197291626575e-02  7.7034242946349710e-02  1.0456829776646283e-01
+    2 -4.1552988555246369e-02 -1.1540194679885474e-02  1.5467509805429086e-01
+    3 -6.6558201800471888e-03 -9.8090417095619570e-04 -4.5870088099424298e-04
+    4 -1.6184658518487716e-02 -1.2048418808706531e-02 -1.2190156970179285e-02
+    5 -3.3316803862839500e-02 -2.1131495092834723e-02  1.4963198384123161e-02
+    6  4.7038346343351856e-04 -3.0307837184768479e-02 -4.3608938525025828e-02
+    7  1.0396652127649044e-03  7.5317021954245870e-04  4.1930480907775929e-05
+    8  6.4423457305213851e-03  1.1468835414812505e-03  6.8526191116135909e-04
+    9  1.7585178109228026e+00 -4.3823551563818404e+00 -1.2468505588145364e+00
+   10  1.3392700382201883e-01 -2.9471624976996413e-02 -9.0915578208389941e-03
+   11  7.9839096035526651e-04  6.5881060273478051e-05  1.3840230606223500e-04
+   12  1.8540711168999979e-04  3.9935505493719320e-04  1.2187452986588761e-04
+   13 -1.4075050026169872e-01  1.8204883476184680e-02 -2.0674384501958849e-03
+   14 -2.4452271394244732e-04 -5.7393635529214925e-05  1.6908863929994199e-05
+   15 -3.4577717467029808e-03 -9.3350658134032805e-04 -1.5696623820874909e-03
+   16  5.4762334392971521e+00 -3.3427628201841029e+00  5.8008787111000384e+00
+   17 -1.7123087875076739e-02  1.5861563712562882e-02 -1.3049347364948762e-02
+   18  1.1434938302418579e-01  8.6112942994289246e-03  2.0292892978925857e-02
+   19 -3.8092989065812349e-02 -1.9963855292591714e-02 -9.8568020007968171e-03
    20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.1446743356056415e-02  8.4986882092498717e-03 -7.1565549648589466e-02
-   22 -5.5269240273286284e+00  3.3665609275390551e+00 -5.7932229791606371e+00
-   23  1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
-   24 -7.5222270706101302e-04  1.1318969997713211e-04 -9.2841932954143037e-04
-   25  1.1778375109233736e-03 -7.1254208855308434e-05  3.8035457799329383e-03
-   26 -1.6497221843622811e+00  4.4233264004281976e+00  1.2763820593322663e+00
-   27 -1.3345796635606427e-01  3.6623792481486235e-02 -5.6711027332452084e-02
+   21  4.1446743356056477e-02  8.4986882092497468e-03 -7.1565549648589286e-02
+   22 -5.5269240273286080e+00  3.3665609275390400e+00 -5.7932229791606122e+00
+   23  1.5450935830291862e-02 -1.0557581147017453e-01 -1.1539704280712934e-01
+   24 -7.5222270706101790e-04  1.1318969997713260e-04 -9.2841932954143699e-04
+   25  1.1778375109233756e-03 -7.1254208855309979e-05  3.8035457799329474e-03
+   26 -1.6497221843622341e+00  4.4233264004280688e+00  1.2763820593322264e+00
+   27 -1.3345796635606499e-01  3.6623792481486409e-02 -5.6711027332452466e-02
 ...

From c2ed04052907fb8665e23a0dd0e9559405c44e24 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 22:49:21 -0400
Subject: [PATCH 052/122] simplify

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

diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 893d0f23d8..79a8f3ab7d 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -46,6 +46,11 @@ CommTiled::CommTiled(LAMMPS *lmp) : Comm(lmp)
   style = 1;
   layout = Comm::LAYOUT_UNIFORM;
   pbc_flag = NULL;
+  buf_send = NULL;
+  buf_recv = NULL;
+  overlap = NULL;
+  rcbinfo = NULL;
+  cutghostmulti = NULL;
   init_buffers();
 }
 
@@ -73,8 +78,7 @@ CommTiled::~CommTiled()
   memory->destroy(overlap);
   deallocate_swap(maxswap);
   memory->sfree(rcbinfo);
-
-  if (mode == Comm::MULTI) memory->destroy(cutghostmulti);
+  memory->destroy(cutghostmulti);
 }
 
 /* ----------------------------------------------------------------------
@@ -105,9 +109,8 @@ void CommTiled::init()
 {
   Comm::init();
 
-  if (mode == Comm::SINGLE && cutghostmulti) memory->destroy(cutghostmulti);
-
-  if (mode == Comm::MULTI && !cutghostmulti)
+  memory->destroy(cutghostmulti);
+  if (mode == Comm::MULTI)
     memory->create(cutghostmulti,atom->ntypes+1,3,"comm:cutghostmulti");
 
   int bufextra_old = bufextra;

From 4e46c0aef4d704249344c71a231372df2c863f76 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 23:02:29 -0400
Subject: [PATCH 053/122] add missing born/coul/long variant using tabulation

---
 .../tests/mol-pair-born_coul_table_cs.yaml    | 104 ++++++++++++++++++
 1 file changed, 104 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml

diff --git a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
new file mode 100644
index 0000000000..2efbaa0d17
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
@@ -0,0 +1,104 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:01:29 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair born/coul/long/cs
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify table 16
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: born/coul/long/cs 8.0
+pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
+  141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
+  4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
+  403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
+  303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
+  303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
+  0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
+  17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
+  0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
+  12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
+  1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
+  778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
+  778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
+  592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
+  592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
+  592.979935420722 \n"
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 225.013257749962
+init_coul: 225.821984927182
+init_stress: ! |2-
+   4.6612535625392223e+02  4.5192055444711946e+02  7.9054321026840489e+02 -1.0129681203253186e+02  3.7655451167028815e+01  1.0478181459526597e+02
+init_forces: ! |2
+    1 -4.2744171995291200e+00  6.5642049804715057e+01  8.4068013672777155e+01
+    2  4.0209527054590872e+01  3.0391860097447168e+01 -4.8931506055848843e+01
+    3 -3.3540726546558716e+01 -9.0449991459008160e+01 -3.5301559106720546e+01
+    4 -5.4885786039716677e+00  1.4626415089572660e+00 -4.0890600022047829e+00
+    5 -2.2350692696076688e+00 -2.1239945832175642e+00  7.8825542300878579e+00
+    6 -1.3482330357706749e+02  1.4551263564508565e+02  1.3402990144793662e+02
+    7  3.2821833942167022e+00 -4.2934248972448188e+01 -2.4388196078229467e+02
+    8  7.8570433339101591e+00 -8.2133390712202736e+00  6.5769497957263397e+01
+    9  1.9839979052896229e+01  1.3822694649422328e+01  8.2044395343559273e+01
+   10  9.3004048017983607e+01 -1.1568985543733307e+02 -3.3734440281173242e+01
+   11 -2.4562224334558551e+00 -2.9027342373792737e+00 -6.9791136678084067e+00
+   12  1.4141624566026227e+01  5.2480390959728984e+00 -3.4118155597270396e+00
+   13  5.5944703623716618e+00 -2.2564548462311267e+00 -2.8118816287021392e-01
+   14 -3.3931147380056803e+00  8.3034742626630687e-01 -6.1327534306612552e+00
+   15  2.1513224229068897e-01  5.7084758703545893e+00  1.0852112214827847e+00
+   16  7.5247047780629714e+01 -5.8376867982950195e+01 -1.7489363873408669e+02
+   17 -7.2022975653132946e+01  5.4112669923453062e+01  1.8109984221090852e+02
+   18  3.5544765059221800e-01  4.7678957109253099e+00 -7.8535241427322164e+00
+   19  1.9896136259819237e+00 -7.2222882870608585e-01  5.5228269214075212e+00
+   20 -2.9131654353716931e+00 -3.9874541061789577e+00  4.1258302234457789e+00
+   21 -1.6536116783325870e+01 -1.7262823342184745e+01  5.2560386651291260e+01
+   22 -2.7766851624962559e+01 -7.7369191155269332e+00 -4.0489986551383495e+01
+   23  4.3884346040036966e+01  2.5418133861326432e+01 -1.1563360040889810e+01
+   24  9.7879302105559187e+00 -4.7514662492120735e+01  2.6203574236090979e+01
+   25 -3.8118683101718617e+01  3.6915827459256549e+00 -3.1203297458536532e+01
+   26  2.7765734167841497e+01  4.3564040916174591e+01  4.3785230272041078e+00
+   27  9.7332884809348705e+00 -5.1358738629501516e+01  1.9618779693342940e+01
+   28 -4.2804259382932656e+01  1.6023914430085185e+01 -2.8346203528536542e+01
+   29  3.3466068368781215e+01  3.5333331417895330e+01  8.7040706686759854e+00
+run_vdwl: 158.33589406052
+run_coul: 227.519616203199
+run_stress: ! |2-
+   3.6506610142382198e+02  3.5585432196398307e+02  5.1680854242642044e+02 -9.2985868616835177e+01  3.2903389766521045e+01  7.6473484219988137e+01
+run_forces: ! |2
+    1  3.4740137122325940e+00  5.4427031477546514e+01  5.7644049810271660e+01
+    2  2.4668394006494108e+01  1.7380374422568075e+01 -3.0485717186930390e+01
+    3 -3.0671694194688300e+01 -6.2331979212361382e+01 -2.4103728809060588e+01
+    4 -5.2737304857458360e+00  1.5284955928957380e+00 -3.9921020143568069e+00
+    5 -2.0255502655412516e+00 -1.7100705193238788e+00  7.2330110746998724e+00
+    6 -9.7881004917114424e+01  9.9614230606340129e+01  5.2490653321805482e+01
+    7  4.2990285326590163e+00 -2.6421621180728582e+01 -1.3451140836832613e+02
+    8  4.2808110486564885e+00 -1.4375951474610740e+00  5.7456664336142353e+01
+    9  1.3778432911071590e+01  6.0184713878678728e+00  5.3704104527341073e+01
+   10  6.9397553151684576e+01 -8.8421946603081096e+01 -2.9728906298815073e+01
+   11 -2.6530111544007715e+00 -2.6254011528391357e+00 -6.9016420719866858e+00
+   12  1.3488997494690972e+01  5.3096597788660667e+00 -3.9761000038075451e+00
+   13  5.2476618246843048e+00 -2.0217253969516493e+00 -2.9021853056035080e-01
+   14 -3.1782541836839560e+00  6.9912061140625337e-01 -5.2298944690262426e+00
+   15  5.1522252095229384e-02  5.5229852065671130e+00  1.1243213270377830e+00
+   16  4.7485121131117580e+01 -4.0801417892954383e+01 -9.5835978095106611e+01
+   17 -4.3156227647458110e+01  3.5026673322355016e+01  1.0362037387690761e+02
+   18 -2.8012872173427644e-01  4.4055348930819980e+00 -7.2872470347236336e+00
+   19  2.4156852945869032e+00 -4.9849041715282327e-01  5.6276372347324282e+00
+   20 -2.8096179678915001e+00 -3.8549753374075713e+00  3.5986537839123063e+00
+   21 -1.1657126725063907e+01 -1.0584980409994705e+01  3.5967714751480528e+01
+   22 -1.9631687853001058e+01 -5.8903303709644561e+00 -2.7738970022953254e+01
+   23  3.0820812352804918e+01  1.6933499181982242e+01 -7.6539279665433311e+00
+   24  9.5662818501205109e+00 -3.4566226551842625e+01  2.0565441879541613e+01
+   25 -3.0571279410409204e+01  2.3365486317254778e+00 -2.5139482149253311e+01
+   26  2.0369330645008652e+01  3.1959194195493058e+01  3.8804233038006255e+00
+   27  6.2843935712978904e+00 -3.5026318882468502e+01  1.2415958172673916e+01
+   28 -2.9249621303753152e+01  1.0572624422891584e+01 -1.8990200158235847e+01
+   29  2.3410895051280438e+01  2.4458635343944739e+01  6.5365157793386128e+00
+...

From ef8b619840f75d114f441296992e3493a5e012b6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 23:21:54 -0400
Subject: [PATCH 054/122] fix missing support for nozforce in ewald/omp

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

diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp
index fd776e46a6..f4473a6633 100644
--- a/src/USER-OMP/ewald_omp.cpp
+++ b/src/USER-OMP/ewald_omp.cpp
@@ -155,7 +155,7 @@ void EwaldOMP::compute(int eflag, int vflag)
       const double fac = qscale*q[i];
       f[i][0] += fac*ek[i][0];
       f[i][1] += fac*ek[i][1];
-      f[i][2] += fac*ek[i][2];
+      if (slabflag != 2) f[i][2] += fac*ek[i][2];
     }
 
     // global energy
@@ -222,7 +222,7 @@ void EwaldOMP::compute(int eflag, int vflag)
     virial[5] = v5 * qscale;
   }
 
-  if (slabflag) slabcorr();
+  if (slabflag == 1) slabcorr();
 }
 
 /* ---------------------------------------------------------------------- */

From 83519290e7e445c81958b3577dc804a3218e6874 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 23:28:19 -0400
Subject: [PATCH 055/122] add kspace tests with slab correction and
 pppm/stagger

---
 .../tests/kspace-ewald_nozforce.yaml          | 92 +++++++++++++++++++
 .../force-styles/tests/kspace-ewald_slab.yaml | 92 +++++++++++++++++++
 .../tests/kspace-pppm_nozforce.yaml           | 90 ++++++++++++++++++
 .../force-styles/tests/kspace-pppm_slab.yaml  | 90 ++++++++++++++++++
 .../tests/kspace-pppm_stagger.yaml            | 88 ++++++++++++++++++
 .../tests/kspace-pppm_tip4p_nozforce.yaml     | 92 +++++++++++++++++++
 .../tests/kspace-pppm_tip4p_slab.yaml         | 92 +++++++++++++++++++
 7 files changed, 636 insertions(+)
 create mode 100644 unittest/force-styles/tests/kspace-ewald_nozforce.yaml
 create mode 100644 unittest/force-styles/tests/kspace-ewald_slab.yaml
 create mode 100644 unittest/force-styles/tests/kspace-pppm_nozforce.yaml
 create mode 100644 unittest/force-styles/tests/kspace-pppm_slab.yaml
 create mode 100644 unittest/force-styles/tests/kspace-pppm_stagger.yaml
 create mode 100644 unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml
 create mode 100644 unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml

diff --git a/unittest/force-styles/tests/kspace-ewald_nozforce.yaml b/unittest/force-styles/tests/kspace-ewald_nozforce.yaml
new file mode 100644
index 0000000000..c0ddcf9d25
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-ewald_nozforce.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:14:07 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair coul/long
+  kspace ewald
+pre_commands: ! |
+  boundary p p f
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  pair_modify compute no
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify slab nozforce
+input_file: in.fourmol
+pair_style: coul/long 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.2206771887658943e-01  8.2092716641334329e-02  0.0000000000000000e+00
+    2  2.1693903829318817e-01 -2.7927861552229305e-01  0.0000000000000000e+00
+    3 -3.4431684378643801e-02 -9.3072637218381445e-03  0.0000000000000000e+00
+    4  1.6297859881038013e-01  2.8852601805448030e-02  0.0000000000000000e+00
+    5  1.6019985134449477e-01  7.5436361467604754e-02  0.0000000000000000e+00
+    6  5.6481531228200665e-01  4.1679985765871463e-01  0.0000000000000000e+00
+    7 -3.4209721978750263e-01 -3.9984396831970670e-01  0.0000000000000000e+00
+    8 -1.4129044569095472e-01 -6.1689555678793007e-01  0.0000000000000000e+00
+    9  1.8222478940751916e-01  3.2011243047943372e-01  0.0000000000000000e+00
+   10 -5.1661247919076315e-02  1.1067475077169277e-01  0.0000000000000000e+00
+   11 -8.4669875945943968e-02  1.5095743463211175e-01  0.0000000000000000e+00
+   12  4.5741440577763515e-01 -4.2654712552449048e-01  0.0000000000000000e+00
+   13 -1.5597032418106432e-01  1.1611461366044702e-01  0.0000000000000000e+00
+   14 -1.7228226924755827e-01  1.3656996830861831e-01  0.0000000000000000e+00
+   15 -1.3781820350751567e-01  8.5592039476758322e-02  0.0000000000000000e+00
+   16 -3.4310225376566400e-01  4.3356489402218990e-01  0.0000000000000000e+00
+   17  1.3398758000490049e-01 -4.1297852445140776e-01  0.0000000000000000e+00
+   18  7.3018610540764362e-01  1.5461055670151038e+00  0.0000000000000000e+00
+   19 -2.5925238656641114e-01 -7.7445922519024368e-01  0.0000000000000000e+00
+   20 -3.9378990654178680e-01 -7.0329956300491681e-01  0.0000000000000000e+00
+   21  5.1865366949828340e-01  5.4317145701042313e-01  0.0000000000000000e+00
+   22 -2.9464392578389154e-01 -1.2315564069397771e-01  0.0000000000000000e+00
+   23 -2.8787383348123141e-01 -2.9290360518755271e-01  0.0000000000000000e+00
+   24  6.2598634622894167e-02  1.7443480404415288e+00  0.0000000000000000e+00
+   25  1.2975379714426077e-01 -7.0440473186448149e-01  0.0000000000000000e+00
+   26 -2.2233830537492869e-01 -9.7471462858413116e-01  0.0000000000000000e+00
+   27 -8.5924682160715782e-01  1.6508884428561106e+00  0.0000000000000000e+00
+   28  5.7108983323284834e-01 -9.1775706639800869e-01  0.0000000000000000e+00
+   29  4.1169480682986315e-01 -8.0573566099654348e-01  0.0000000000000000e+00
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -5.0922198207275216e-01  8.3299374769207374e-02  0.0000000000000000e+00
+    2  2.0313997125119648e-01 -2.8559662507968914e-01  0.0000000000000000e+00
+    3 -3.4169529669450076e-02 -9.1320476095310878e-03  0.0000000000000000e+00
+    4  1.6415735470196405e-01  2.7630906100053938e-02  0.0000000000000000e+00
+    5  1.5801741050662524e-01  7.5219480567487992e-02  0.0000000000000000e+00
+    6  5.5924732284848488e-01  4.1159692353723032e-01  0.0000000000000000e+00
+    7 -3.4278065443293276e-01 -4.0379989711671849e-01  0.0000000000000000e+00
+    8 -1.2932327988973355e-01 -6.1414548453877604e-01  0.0000000000000000e+00
+    9  1.7224295378348622e-01  3.1583564204538828e-01  0.0000000000000000e+00
+   10 -5.3287915345397070e-02  1.1165778094386405e-01  0.0000000000000000e+00
+   11 -8.6512483505532381e-02  1.5455497998789855e-01  0.0000000000000000e+00
+   12  4.6260824709191073e-01 -4.2658119411285045e-01  0.0000000000000000e+00
+   13 -1.5764562974893831e-01  1.1682487185077797e-01  0.0000000000000000e+00
+   14 -1.7358231824085660e-01  1.3774426850511587e-01  0.0000000000000000e+00
+   15 -1.3804091748748470e-01  8.4301227071595833e-02  0.0000000000000000e+00
+   16 -3.5428477826991744e-01  4.4004208038718706e-01  0.0000000000000000e+00
+   17  1.4336979258817731e-01 -4.0685018683212876e-01  0.0000000000000000e+00
+   18  7.7410627953828881e-01  1.6016860432757520e+00  0.0000000000000000e+00
+   19 -2.7106489742044282e-01 -7.9223413845691382e-01  0.0000000000000000e+00
+   20 -4.2043235259953632e-01 -7.3414545899552996e-01  0.0000000000000000e+00
+   21  5.2066128136749024e-01  4.5609238431952892e-01  0.0000000000000000e+00
+   22 -2.9124694813290708e-01 -8.0658431270677095e-02  0.0000000000000000e+00
+   23 -2.8864262412198810e-01 -2.5712303806367826e-01  0.0000000000000000e+00
+   24  7.6818103390669135e-02  1.6938501771318075e+00  0.0000000000000000e+00
+   25  1.1774898875879186e-01 -6.8178289845849072e-01  0.0000000000000000e+00
+   26 -2.2401379838848151e-01 -9.4803798767516445e-01  0.0000000000000000e+00
+   27 -8.6795336552829527e-01  1.6456749267345261e+00  0.0000000000000000e+00
+   28  5.7535731007479385e-01 -9.1129108719960294e-01  0.0000000000000000e+00
+   29  4.1472845895276644e-01 -8.0463259181767532e-01  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/kspace-ewald_slab.yaml b/unittest/force-styles/tests/kspace-ewald_slab.yaml
new file mode 100644
index 0000000000..db3df7e338
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-ewald_slab.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:13:06 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair coul/long
+  kspace ewald
+pre_commands: ! |
+  boundary p p f
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  pair_modify compute no
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify slab 3.0
+input_file: in.fourmol
+pair_style: coul/long 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.3361753409266011e-01  7.2474050630486397e-02 -6.4892582168941204e-01
+    2  2.2165421230159843e-01 -2.7138675475622931e-01  4.4457208586650132e-01
+    3 -3.4462492700023370e-02 -9.4931581561452788e-03 -1.6711339189600608e-02
+    4  1.6009467653921222e-01  2.9594196149645171e-02  8.5910075300645775e-02
+    5  1.6281154846043450e-01  7.6523848827386901e-02  1.2400830089289680e-01
+    6  5.6482815940123376e-01  4.1388410715112561e-01  2.8179415394244917e-01
+    7 -3.2347418968868985e-01 -3.8985992716544621e-01 -5.8912235651112477e-01
+    8 -1.5697672190959872e-01 -6.1072935315288612e-01 -5.4342135647690193e-01
+    9  2.0036414047167639e-01  3.1834021781947897e-01  6.2895476343064571e-01
+   10 -4.8718325250782540e-02  1.0867974111969349e-01  1.1812338716397977e-01
+   11 -8.1947442204853740e-02  1.4701736521312425e-01  1.3219906208471702e-01
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+   13 -1.5091465015529718e-01  1.1319749135622954e-01  1.9844251818681755e-01
+   14 -1.6824697215186588e-01  1.3301143412013644e-01  1.8777190897285814e-01
+   15 -1.3378178085909101e-01  8.5124374218749618e-02  1.5833739770846003e-01
+   16 -3.1204295604225468e-01  4.1843152851912041e-01  1.4963263649359766e+00
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+   27 -8.8701614364017456e-01  1.6758866889894808e+00 -2.3733465293128266e+00
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+   29  4.4235048312594993e-01 -8.2039621530239382e-01  1.1596423894562287e+00
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
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+    2  2.0737787805944638e-01 -2.7767027752058837e-01  4.0659266771773472e-01
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+   29  4.4350908973911252e-01 -8.2118018320585484e-01  1.0995987727231249e+00
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_nozforce.yaml b/unittest/force-styles/tests/kspace-pppm_nozforce.yaml
new file mode 100644
index 0000000000..df7202d008
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_nozforce.yaml
@@ -0,0 +1,90 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:24:33 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair coul/long
+  kspace pppm
+pre_commands: ! |
+  boundary p p f
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify slab nozforce
+input_file: in.fourmol
+pair_style: coul/long 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.2239274535568314e-01  8.2051545744881466e-02  0.0000000000000000e+00
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+   29  4.1157232663919069e-01 -8.0588020505345637e-01  0.0000000000000000e+00
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -5.0954907726477938e-01  8.3266274086806424e-02  0.0000000000000000e+00
+    2  2.0332862442923574e-01 -2.8560926630911393e-01  0.0000000000000000e+00
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+   28  5.7545985907402075e-01 -9.1143688682325297e-01  0.0000000000000000e+00
+   29  4.1460869719965082e-01 -8.0477733728583611e-01  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_slab.yaml b/unittest/force-styles/tests/kspace-pppm_slab.yaml
new file mode 100644
index 0000000000..063d317582
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_slab.yaml
@@ -0,0 +1,90 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:24:38 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair coul/long
+  kspace pppm
+pre_commands: ! |
+  boundary p p f
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify slab 3.0
+input_file: in.fourmol
+pair_style: coul/long 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.3380089109820561e-01  7.2155327343076003e-02 -6.4995839884901041e-01
+    2  2.2185875322484680e-01 -2.7128145328928288e-01  4.4430819530383792e-01
+    3 -3.4467324963324927e-02 -9.4865187299486200e-03 -1.6672239517974551e-02
+    4  1.6001651340716752e-01  2.9558378059627823e-02  8.5693214116608518e-02
+    5  1.6275100459619232e-01  7.6584006595777354e-02  1.2426528547390091e-01
+    6  5.6490439308440110e-01  4.1320657922974241e-01  2.7969819009892993e-01
+    7 -3.2367295633243265e-01 -3.8927137728925648e-01 -5.8776997741605808e-01
+    8 -1.5718470301667112e-01 -6.1033502770849668e-01 -5.4107853000878603e-01
+    9  2.0039925806920936e-01  3.1831970411992333e-01  6.2952234063424251e-01
+   10 -4.8738273906586992e-02  1.0865586922557076e-01  1.1775613894975115e-01
+   11 -8.2016811808923964e-02  1.4705711427078272e-01  1.3222050669232832e-01
+   12  4.4462097407419726e-01 -4.1918666631706625e-01 -4.8442606160131380e-01
+   13 -1.5093249187778054e-01  1.1313415612898116e-01  1.9846286553786163e-01
+   14 -1.6836223571387490e-01  1.3293343676637576e-01  1.8754446270275082e-01
+   15 -1.3379188301418798e-01  8.5032543358977100e-02  1.5811485446172857e-01
+   16 -3.1188777394243405e-01  4.1810936604072857e-01  1.4965062866755092e+00
+   17  8.5493835186739420e-02 -3.9854229885979447e-01 -1.7493312561847554e+00
+   18  6.9867589966244481e-01  1.4639420783061876e+00 -3.0965163500459525e+00
+   19 -2.6716338145739799e-01 -7.2846039701536602e-01  1.6650917698795229e+00
+   20 -3.5626553189229609e-01 -6.3995561812940094e-01  1.5756477837397369e+00
+   21  4.4025893611471584e-01  6.1567027909101457e-01 -2.6895268769090324e+00
+   22 -2.3889778528890587e-01 -1.7883117923219155e-01  1.3448477070501001e+00
+   23 -2.4658613617888409e-01 -3.2932960799757210e-01  1.3101915149971659e+00
+   24 -3.9382183770453862e-02  1.6979935777765853e+00 -1.9453129091460315e+00
+   25  1.8341768936664590e-01 -6.8620803816262377e-01  1.0348790372420780e+00
+   26 -1.8898331950766731e-01 -9.6045905422358080e-01  9.2263060162261723e-01
+   27 -8.8703295030819751e-01  1.6763273768328995e+00 -2.3730343634314357e+00
+   28  5.6447523083760187e-01 -9.2688575759254921e-01  1.2664350211061197e+00
+   29  4.4229414645406306e-01 -8.2044679859911973e-01  1.1598111868255623e+00
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -5.1980382702370276e-01  7.3258075304451956e-02 -5.8884448723158389e-01
+    2  2.0758813947304111e-01 -2.7757108805185410e-01  4.0635600067945321e-01
+    3 -3.4162269342231516e-02 -9.2810719986610134e-03 -1.3960803397804172e-02
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+    5  1.6027339196041890e-01  7.6270070662830550e-02  1.1158329890147675e-01
+    6  5.5824056669963773e-01  4.0698687751960405e-01  2.0526733430432356e-01
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+   11 -8.4288978483479590e-02  1.5072850462851256e-01  1.2088127897329901e-01
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+   25  1.7083608172105313e-01 -6.6089022431384736e-01  9.8590534016646236e-01
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+   29  4.4345703028566219e-01 -8.2122522063329662e-01  1.0997516184969873e+00
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_stagger.yaml b/unittest/force-styles/tests/kspace-pppm_stagger.yaml
new file mode 100644
index 0000000000..61df71617b
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_stagger.yaml
@@ -0,0 +1,88 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:27:35 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair coul/long
+  kspace pppm/stagger
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm/stagger 1.0e-6
+  kspace_modify gewald 0.3
+input_file: in.fourmol
+pair_style: coul/long 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.2227715900845750e-01  8.1950519891037896e-02  2.1568864750376832e-01
+    2  2.1709329984201631e-01 -2.7910826043908610e-01 -1.3501796562404628e-01
+    3 -3.4431410110235108e-02 -9.3026609475793179e-03  1.9970153652663108e-02
+    4  1.6294612553322482e-01  2.8820208915782589e-02 -7.8041537992552090e-02
+    5  1.6018614143950777e-01  7.5432356753115826e-02 -3.7722588054429150e-02
+    6  5.6492988309033354e-01  4.1696814706534630e-01 -6.7673476362799612e-01
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+    8 -1.4121658810415072e-01 -6.1694926607232958e-01  3.3967088097622000e-01
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+   10 -5.1659753410710330e-02  1.1063713004312387e-01 -1.4434062323990951e-02
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+   29  4.1187460365847078e-01 -8.0559715142821642e-01  4.4313023169089372e-01
+run_vdwl: 0
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+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
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+   29  4.1483886618353916e-01 -8.0439411171811659e-01  4.1599644392583446e-01
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml
new file mode 100644
index 0000000000..a2fbf98742
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:30:43 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  pair tip4p/long
+  kspace pppm/tip4p
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+  boundary p p f
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm/tip4p 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify slab nozforce
+input_file: in.fourmol
+pair_style: tip4p/long 5 2 5 1 0.15 10.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.0659134677314954e-01  6.3236387648241049e-02  0.0000000000000000e+00
+    2  2.1133683960973745e-01 -2.6863101617815471e-01  0.0000000000000000e+00
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+    4  1.6015900323129503e-01  2.0046662556320961e-02  0.0000000000000000e+00
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+   29  2.2141953278896287e-01 -4.2425048718040281e-01  0.0000000000000000e+00
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -4.9283366697424219e-01  6.7509803271427735e-02  0.0000000000000000e+00
+    2  1.9729546519138016e-01 -2.7636937693778246e-01  0.0000000000000000e+00
+    3 -3.1764479665281724e-02 -8.3565189135967523e-03  0.0000000000000000e+00
+    4  1.6115065870137332e-01  1.8822872782323252e-02  0.0000000000000000e+00
+    5  1.4176429590430786e-01  6.8176243111408491e-02  0.0000000000000000e+00
+    6  4.4629743731897220e-01  4.2854923981812915e-01  0.0000000000000000e+00
+    7 -2.6520596143491332e-01 -4.2004918709246636e-01  0.0000000000000000e+00
+    8  2.1443830084821366e-02 -6.6185221349632251e-01  0.0000000000000000e+00
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+   27 -5.8767102571338559e-01  8.8378784057344151e-01  0.0000000000000000e+00
+   28  4.3822292844883004e-01 -4.9861224527564257e-01  0.0000000000000000e+00
+   29  2.2366936290714734e-01 -4.2423672082268232e-01  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml
new file mode 100644
index 0000000000..035267fa99
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:30:38 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  pair tip4p/long
+  kspace pppm/tip4p
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+  boundary p p f
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm/tip4p 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify slab 3.0
+input_file: in.fourmol
+pair_style: tip4p/long 5 2 5 1 0.15 10.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.1875059319876482e-01  5.1660852898514097e-02 -5.7568746684221916e-01
+    2  2.1689992534273889e-01 -2.6058788219741147e-01  4.1798750467672274e-01
+    3 -3.2123603964927645e-02 -8.8740124548059782e-03 -1.3836110655816162e-02
+    4  1.5801256389492813e-01  2.1126659375654909e-02  7.8030101326860571e-02
+    5  1.4630529362834138e-01  7.0541031372980123e-02  1.0367534136208822e-01
+    6  4.5271336509733173e-01  4.3434073283904712e-01  1.9672609182540585e-01
+    7 -2.5202832073509374e-01 -4.0972860647817611e-01 -5.1025448731009770e-01
+    8 -2.7733728801934087e-03 -6.6285305944413486e-01 -4.2259182161309783e-01
+    9  8.7284510947996261e-02  3.4644067741232221e-01  5.2649415280028289e-01
+   10 -7.0358238250045405e-02  1.2324438068757468e-01  9.7430764543568638e-02
+   11 -1.0611397012429427e-01  1.6778028608628817e-01  1.0243492986761592e-01
+   12  4.7522165036946828e-01 -4.7569230861934814e-01 -3.7620104501978141e-01
+   13 -1.5084555220571103e-01  1.3477824777242514e-01  1.5530580320476042e-01
+   14 -1.7331931611645846e-01  1.4489217533438961e-01  1.5187450400216165e-01
+   15 -1.4457383479163205e-01  1.0191957555196750e-01  1.2647045003724980e-01
+   16 -4.6380086833284712e-01  5.1725747136642608e-01  1.3944164623658954e+00
+   17  2.5830539911922701e-01 -4.4001348824516739e-01 -1.6368568925682263e+00
+   18  7.1711828509507158e-01  1.5135594083235546e+00 -3.0000511375094279e+00
+   19 -2.6526242862377652e-01 -7.5615232036394919e-01  1.6174668711138471e+00
+   20 -3.6412116833354524e-01 -6.8003985707517800e-01  1.5219834320490606e+00
+   21  2.1913962201245335e-01  2.8436767546323427e-01 -1.5830999741451532e+00
+   22 -1.1342236771135741e-01 -2.1501547367331550e-02  8.1828468024256407e-01
+   23 -1.3904196539005109e-01 -1.8302644136991242e-01  7.6537752144201421e-01
+   24  9.9781913572244155e-02  9.7885535038983940e-01 -1.2668572125502537e+00
+   25  1.3435697022842072e-01 -3.4498868790162351e-01  6.9488200140438949e-01
+   26 -2.4062268840602163e-01 -6.1062269338471520e-01  5.8807795407966368e-01
+   27 -6.0379577180174060e-01  9.0922264678215248e-01 -1.6721200413729438e+00
+   28  4.2997465966368542e-01 -5.0965848067708741e-01  9.0674794598209418e-01
+   29  2.4583990189455251e-01 -4.3624778607752923e-01  7.9388967726077175e-01
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -5.0354821726811139e-01  5.5967846131381935e-02 -5.1985966695336350e-01
+    2  2.0222486815064800e-01 -2.6827509138693428e-01  3.8174919658879292e-01
+    3 -3.1827569249092247e-02 -8.6118627137726084e-03 -1.1373445003762840e-02
+    4  1.5884510347610806e-01  1.9754860539942493e-02  6.8025846474256690e-02
+    5  1.4401187575283883e-01  6.9928630801443029e-02  9.2658665634254483e-02
+    6  4.4757511852983761e-01  4.2745385614446446e-01  1.2847050232720492e-01
+    7 -2.5262128248313159e-01 -4.1322519150847548e-01 -4.5142442746491723e-01
+    8  7.8668596525731087e-03 -6.5836225310240626e-01 -3.5751093292782843e-01
+    9  7.8606817422723047e-02  3.4074009853801468e-01  4.8592767822570571e-01
+   10 -7.1715830727829805e-02  1.2387945822813282e-01  8.8253410001734311e-02
+   11 -1.0768356090563561e-01  1.7087075095931867e-01  9.2378379692929419e-02
+   12  4.8042014088476770e-01 -4.7452461053388789e-01 -3.3912039294236951e-01
+   13 -1.5249102711632326e-01  1.3493433497263962e-01  1.4388497485065629e-01
+   14 -1.7486786117504285e-01  1.4592040512192123e-01  1.4102485981181104e-01
+   15 -1.4490740376759367e-01  1.0021404392401717e-01  1.1275703958375444e-01
+   16 -4.7182047286026119e-01  5.2091789992423199e-01  1.3402111830145120e+00
+   17  2.6451183057843936e-01 -4.3324675568171989e-01 -1.5822695555453863e+00
+   18  7.6153366131732314e-01  1.5679688830295708e+00 -2.8820913963693444e+00
+   19 -2.7709505739544776e-01 -7.7394339602668338e-01  1.5650790746108196e+00
+   20 -3.9117632343532288e-01 -7.1056069742775840e-01  1.4625309334873893e+00
+   21  2.2289308101459848e-01  2.3168859506651321e-01 -1.5087148284954559e+00
+   22 -1.1285725823795631e-01  5.2592648174756979e-03  7.8339690235084547e-01
+   23 -1.4106022560010598e-01 -1.6271731633631403e-01  7.2870145507787210e-01
+   24  1.0567507776161272e-01  9.4863518705455885e-01 -1.2119574136930193e+00
+   25  1.2332508864360726e-01 -3.3234902843161318e-01  6.6369683402887292e-01
+   26 -2.3610725689732170e-01 -5.9227409253955976e-01  5.6153342732297529e-01
+   27 -6.0550030290005896e-01  9.0785621304206510e-01 -1.6001786116251175e+00
+   28  4.3104584110072031e-01 -5.0620710007808045e-01  8.6898263429887912e-01
+   29  2.4674428573343818e-01 -4.3769293252848607e-01  7.5523767363729677e-01
+...

From b21737574450e02b0432e3409f4a9a4e6a8e86c8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Aug 2020 23:43:59 -0400
Subject: [PATCH 056/122] add tests with AD instead of IK

---
 .../force-styles/tests/kspace-pppm_ad.yaml    | 89 +++++++++++++++++
 .../force-styles/tests/kspace-pppm_cg_ad.yaml | 93 +++++++++++++++++
 .../tests/kspace-pppm_disp_ad.yaml            | 99 +++++++++++++++++++
 3 files changed, 281 insertions(+)
 create mode 100644 unittest/force-styles/tests/kspace-pppm_ad.yaml
 create mode 100644 unittest/force-styles/tests/kspace-pppm_cg_ad.yaml
 create mode 100644 unittest/force-styles/tests/kspace-pppm_disp_ad.yaml

diff --git a/unittest/force-styles/tests/kspace-pppm_ad.yaml b/unittest/force-styles/tests/kspace-pppm_ad.yaml
new file mode 100644
index 0000000000..2c86e3e09c
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_ad.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:41:05 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair coul/long
+  kspace pppm
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify diff ad
+input_file: in.fourmol
+pair_style: coul/long 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.2190552483240504e-01  8.2215660125449910e-02  2.1562510687635308e-01
+    2  2.1688492922158006e-01 -2.7925754494210148e-01 -1.3475851711075856e-01
+    3 -3.4433780539372766e-02 -9.3080401397713161e-03  1.9946515121537497e-02
+    4  1.6298363144871159e-01  2.8852574995354187e-02 -7.7991973020595448e-02
+    5  1.6020080634095873e-01  7.5444652671782991e-02 -3.7755259818804385e-02
+    6  5.6477072987817123e-01  4.1662939458948800e-01 -6.7626554141135908e-01
+    7 -3.4225036495285266e-01 -3.9975321844717421e-01  3.9309446284614519e-01
+    8 -1.4147017312863627e-01 -6.1703403264688339e-01  3.3918069668674772e-01
+    9  1.8232198380374839e-01  3.2014912718177990e-01  5.0759587052937802e-02
+   10 -5.1657897166574047e-02  1.1069981259090211e-01 -1.4453578529580773e-02
+   11 -8.4673206429331058e-02  1.5094729097074927e-01 -3.9280952977654118e-02
+   12  4.5740376190440463e-01 -4.2661352934770252e-01  3.4598069576133893e-02
+   13 -1.5597055294038675e-01  1.1610500483923950e-01  2.6864655811928758e-02
+   14 -1.7227861422280979e-01  1.3657106446192188e-01  1.0362233925080433e-02
+   15 -1.3780327920314928e-01  8.5582114730635261e-02 -1.4351270198922383e-02
+   16 -3.4323156212151129e-01  4.3357019531694702e-01  5.3239325221806300e-01
+   17  1.3402214386771832e-01 -4.1305079865155553e-01 -7.8800470348767349e-01
+   18  7.3014951850334719e-01  1.5462800166860855e+00 -1.3880551411655564e+00
+   19 -2.5908782420113941e-01 -7.7455581497150594e-01  7.7125030861538357e-01
+   20 -3.9391369036316565e-01 -7.0342769415374096e-01  7.3132018323692538e-01
+   21  5.1910913958843041e-01  5.4313103019469455e-01 -1.1628229618860246e+00
+   22 -2.9473410777301406e-01 -1.2311564595211141e-01  5.8336226019074866e-01
+   23 -2.8782785670419653e-01 -2.9274193967355583e-01  5.5604399887687406e-01
+   24  6.2322817487943091e-02  1.7445317328698158e+00 -2.7815756488577065e-01
+   25  1.2981924994005456e-01 -7.0432397581382311e-01  2.2595768386921172e-01
+   26 -2.2236541834270865e-01 -9.7444382994819789e-01  7.4657003819541226e-02
+   27 -8.5888765373480247e-01  1.6510887259944620e+00 -9.3669589163422240e-01
+   28  5.7120372216050941e-01 -9.1801674838950753e-01  5.4086807462233377e-01
+   29  4.1158865003556910e-01 -8.0556698320749920e-01  4.4319718513097422e-01
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -5.0851035689707347e-01  8.3696555043868248e-02  2.3876103578012289e-01
+    2  2.0269500296160084e-01 -2.8566084530493419e-01 -1.4768980230715259e-01
+    3 -3.4149549824842813e-02 -9.1096255360812017e-03  2.1027124878922020e-02
+    4  1.6407322665447230e-01  2.7543237880400185e-02 -8.1650381125245516e-02
+    5  1.5795307453619775e-01  7.5146642808884764e-02 -4.3102318836215306e-02
+    6  5.5858655824964387e-01  4.1062166071688444e-01 -7.0833320830121149e-01
+    7 -3.4252896722559306e-01 -4.0301916145464445e-01  4.1400582326311725e-01
+    8 -1.2891789242336010e-01 -6.1369656246734849e-01  3.7324458574304409e-01
+    9  1.7198056029026496e-01  3.1561822993733335e-01  2.9064184554255378e-02
+   10 -5.3384756870646026e-02  1.1163429145031226e-01 -1.9088184643301136e-02
+   11 -8.6639665929675702e-02  1.5448768096869939e-01 -4.3306360587871774e-02
+   12  4.6274725673167144e-01 -4.2644123215982821e-01  5.4479106601223251e-02
+   13 -1.5766900006413620e-01  1.1680271709764924e-01  2.0763662244827025e-02
+   14 -1.7360426441134205e-01  1.3767109040914424e-01  5.6888469695047074e-03
+   15 -1.3805221342682228e-01  8.4201012576434475e-02 -2.2177896561252766e-02
+   16 -3.5518996943169867e-01  4.4006867240492986e-01  5.1082655547890199e-01
+   17  1.4400857876322506e-01 -4.0699830909162821e-01 -7.6530886527820341e-01
+   18  7.7393165302423195e-01  1.6017507072615027e+00 -1.3409853624530406e+00
+   19 -2.7071818390746438e-01 -7.9223345352994712e-01  7.5621073676474493e-01
+   20 -4.2049840596814830e-01 -7.3420774282105383e-01  7.0848870900832073e-01
+   21  5.2122509312530685e-01  4.5597505930162413e-01 -1.1107261761660470e+00
+   22 -2.9128515790641207e-01 -8.0613672237653297e-02  5.6064446348032770e-01
+   23 -2.8861393156712373e-01 -2.5701868264885419e-01  5.3100694843604468e-01
+   24  7.6698855685783468e-02  1.6940933642215197e+00 -2.6162067912782094e-01
+   25  1.1767506627649887e-01 -6.8175455522281470e-01  2.1303383143101082e-01
+   26 -2.2407094233551839e-01 -9.4780669819062580e-01  6.5351553291355655e-02
+   27 -8.6753518072936853e-01  1.6458040748756146e+00 -8.8831962627355365e-01
+   28  5.7555739921439630e-01 -9.1151110474305508e-01  5.1452525143161265e-01
+   29  4.1455128111018325e-01 -8.0436495399115582e-01  4.1605616735204209e-01
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml b/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml
new file mode 100644
index 0000000000..8a287554c3
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml
@@ -0,0 +1,93 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:43:09 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair coul/long
+  kspace pppm/cg
+pre_commands: ! ""
+post_commands: ! |
+  set atom 22*23 charge 0.0
+  set atom 25*26 charge 0.0
+  set atom 28*29 charge 0.0
+  set type 5 charge 0.0
+  pair_modify compute no
+  kspace_style pppm/cg 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify diff ad
+input_file: in.fourmol
+pair_style: coul/long 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -2.6243178547330953e-01  6.3481415744192735e-02  2.5755647326324360e-01
+    2  7.2210306482009740e-02 -2.6365981923162723e-01 -7.6027292130687638e-02
+    3 -2.0410037459139996e-02 -7.8518193670713866e-03  1.6906150414195745e-02
+    4  1.3915939229173485e-01  2.2627880620035581e-03 -4.0378935516435163e-02
+    5  7.8194018232840473e-02  5.8018701824568544e-02 -6.0263079331701309e-02
+    6  1.6117380184714480e-02  5.4780294941511365e-01 -5.9899597328599008e-01
+    7  7.4101754686267826e-02 -5.2984781742029785e-01  2.8761020474946458e-01
+    8  5.1696693743970212e-01 -8.4212250878844264e-01  3.9221247456711178e-01
+    9 -2.8721021186708934e-01  3.8853963166022182e-01 -8.8596376680957767e-02
+   10 -1.4114521953136006e-01  1.7100290143827235e-01 -2.1016604342927257e-02
+   11 -1.9796849846116105e-01  2.3800148938029006e-01 -6.9177818209839537e-02
+   12  5.9813035207327492e-01 -6.6558955035566358e-01  1.8078261589424297e-01
+   13 -1.4431391318097339e-01  2.1118780974471676e-01 -3.8048223733437046e-02
+   14 -2.1061674466119099e-01  1.9831789008632270e-01 -4.3961390702224316e-02
+   15 -1.8504976371730819e-01  1.4558081062791889e-01 -6.3685012045141168e-02
+   16 -8.7051562745567046e-01  8.0821464233176477e-01  7.4012194259013098e-01
+   17  6.8535736961229954e-01 -5.4356979603996858e-01 -9.1540971121486203e-01
+   18  9.0628015391123562e-01  1.6156882887934720e+00 -1.6719002721702105e+00
+   19 -3.2803933630115273e-01 -8.1632886577080033e-01  9.6629656175889733e-01
+   20 -4.4051767499796984e-01 -7.7815834293134811e-01  8.4540747288240947e-01
+   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_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -2.5238704269472467e-01  7.8109211236903411e-02  2.7457188012725731e-01
+    2  6.0166369258509753e-02 -2.7716302738274262e-01 -9.2325064750280558e-02
+    3 -2.0385750922143300e-02 -7.4115877582968974e-03  1.7722890079036057e-02
+    4  1.4010060016714171e-01  6.0554873231484431e-04 -4.4104260665722553e-02
+    5  7.7634465932595223e-02  5.6659926777584954e-02 -6.2492580122084383e-02
+    6  1.7944902202958236e-02  5.4047287556800272e-01 -6.2633356849966371e-01
+    7  7.0852335155610874e-02 -5.3347310633932465e-01  3.1198393100321459e-01
+    8  5.1912517816057102e-01 -8.3998158661101896e-01  4.1406757404703964e-01
+    9 -2.8949000164711225e-01  3.8553253341622445e-01 -9.6305549372637009e-02
+   10 -1.4125869237555647e-01  1.7153881404366969e-01 -2.4242770071896243e-02
+   11 -1.9815473720125482e-01  2.3999400069516061e-01 -7.2815946513521052e-02
+   12  6.0163746584149269e-01 -6.6340909699241479e-01  1.9267169670190931e-01
+   13 -1.4511305617362821e-01  2.1000483109499868e-01 -4.0927860608506568e-02
+   14 -2.1225498826978989e-01  1.9909434532945869e-01 -4.7459613845167378e-02
+   15 -1.8579004711594502e-01  1.4355184618295208e-01 -6.8567243355705687e-02
+   16 -8.6801454850825788e-01  8.1287960974078244e-01  7.2658360126751365e-01
+   17  6.8293240110629350e-01 -5.4626838358807861e-01 -9.0618127747183086e-01
+   18  9.4712184031094371e-01  1.6607763074495554e+00 -1.6014316953147449e+00
+   19 -3.4093603676695722e-01 -8.2820215278068332e-01  9.3655513006566982e-01
+   20 -4.6542073867597039e-01 -8.0237046056720795e-01  8.0842931457880551e-01
+   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
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml b/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml
new file mode 100644
index 0000000000..2a0ebb1a32
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml
@@ -0,0 +1,99 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:45:21 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  pair lj/long/coul/long
+  kspace pppm/disp
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm/disp 1.0e-5
+  kspace_modify gewald 0.3
+  kspace_modify force/disp/real  0.001
+  kspace_modify force/disp/kspace 0.005
+  kspace_modify diff ad
+input_file: in.fourmol
+pair_style: lj/long/coul/long long long 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.2063665240580304e-01  8.3117174771044994e-02  2.1710553061105919e-01
+    2  2.1601827260236847e-01 -2.8016528049927236e-01 -1.3591952614670588e-01
+    3 -3.4432215176582161e-02 -9.2969634192587840e-03  1.9961232370677446e-02
+    4  1.6306726209806033e-01  2.8786549069047165e-02 -7.8208050743167903e-02
+    5  1.6009445181310883e-01  7.5390408181996160e-02 -3.8094767180636785e-02
+    6  5.6298151562100762e-01  4.1542447598654658e-01 -6.7791198174917133e-01
+    7 -3.4300451974980500e-01 -3.9964506991054849e-01  3.9320824352606026e-01
+    8 -1.4142515692900004e-01 -6.1660561002020808e-01  3.3900672595857140e-01
+    9  1.8213225561965096e-01  3.2051754859596393e-01  4.8853859046917199e-02
+   10 -5.1723639442303203e-02  1.1066301783222390e-01 -1.4630807761208302e-02
+   11 -8.4678058369544423e-02  1.5112790273586052e-01 -3.8738044897580211e-02
+   12  4.5699904505903677e-01 -4.2669026930667636e-01  3.4269645808188268e-02
+   13 -1.5598835969251931e-01  1.1631509525063176e-01  2.7153412789879639e-02
+   14 -1.7221337203050516e-01  1.3669712677783563e-01  1.0369878812339910e-02
+   15 -1.3782779344391230e-01  8.5593474649625828e-02 -1.4720273031405258e-02
+   16 -3.4369316088907587e-01  4.3346685868907336e-01  5.3236256256457959e-01
+   17  1.3538278753205454e-01 -4.1462545726541405e-01 -7.8796138998558574e-01
+   18  7.3415233880806918e-01  1.5438361926483080e+00 -1.3966000629331021e+00
+   19 -2.6063767988527092e-01 -7.7482774729450687e-01  7.7091062731972437e-01
+   20 -3.9385562601055984e-01 -7.0172487075387224e-01  7.3370273486582926e-01
+   21  5.1733050331473385e-01  5.4559610538894554e-01 -1.1689506336009874e+00
+   22 -2.9387190573339306e-01 -1.2189007494364081e-01  5.8134095059864566e-01
+   23 -2.8706798326024441e-01 -2.9348783341522749e-01  5.5777413375150087e-01
+   24  6.6457368022480215e-02  1.7439494242325981e+00 -2.7726651502712907e-01
+   25  1.2870877789543181e-01 -7.0262682838938462e-01  2.2742569486907904e-01
+   26 -2.2250574243712537e-01 -9.7585470988712553e-01  7.4660935648110785e-02
+   27 -8.5844122383306787e-01  1.6509125140839234e+00 -9.3102293070927045e-01
+   28  5.7189426742634641e-01 -9.1541730629929896e-01  5.3936973405364341e-01
+   29  4.1117277680741127e-01 -8.0575703425866285e-01  4.4334214960702872e-01
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -5.0724598451125813e-01  8.4605906369026526e-02  2.4023539149455228e-01
+    2  2.0183966461590086e-01 -2.8652609887043412e-01 -1.4881116802703487e-01
+    3 -3.4147445391883309e-02 -9.0985418694004179e-03  2.1042515097089792e-02
+    4  1.6416134037391608e-01  2.7477073712338231e-02 -8.1855695266502687e-02
+    5  1.5784365489264773e-01  7.5090836947964298e-02 -4.3440014022451554e-02
+    6  5.5681646945073815e-01  4.0940181912948942e-01 -7.1003391670312455e-01
+    7 -3.4329815357999571e-01 -4.0290748897004808e-01  4.1415876123613821e-01
+    8 -1.2888712765002303e-01 -6.1329574858632774e-01  3.7309574020498021e-01
+    9  1.7178353039292121e-01  3.1601173898527257e-01  2.7141518403095730e-02
+   10 -5.3449155548040729e-02  1.1159998980917359e-01 -1.9268569826734024e-02
+   11 -8.6642220167132120e-02  1.5467188146362182e-01 -4.2774265441850812e-02
+   12  4.6235239432856173e-01 -4.2652828743106036e-01  5.4131651032430401e-02
+   13 -1.5768561343589776e-01  1.1701385898496135e-01  2.1050787714544144e-02
+   14 -1.7354096508181352e-01  1.3780484347028346e-01  5.7024298471180790e-03
+   15 -1.3806854613337141e-01  8.4207238294398579e-02 -2.2556652594670781e-02
+   16 -3.5565033729310813e-01  4.3996598309257018e-01  5.1071457472743487e-01
+   17  1.4535098395259033e-01 -4.0858029554870284e-01 -7.6531543239893896e-01
+   18  7.7795133365898461e-01  1.5992575494701202e+00 -1.3495042526783001e+00
+   19 -2.7225702249513323e-01 -7.9245427732289586e-01  7.5607852632115080e-01
+   20 -4.2043594981468596e-01 -7.3261035203161751e-01  7.1087835856347847e-01
+   21  5.1948646341798976e-01  4.5851140631741866e-01 -1.1167896092963290e+00
+   22 -2.9052480659030144e-01 -7.9491449232363828e-02  5.5868278913981273e-01
+   23 -2.8785397967498427e-01 -2.5762428267824639e-01  5.3272370781608880e-01
+   24  8.0806567629280387e-02  1.6935240826607170e+00 -2.6086970148264382e-01
+   25  1.1647619572965967e-01 -6.8024758153127540e-01  2.1445540659082424e-01
+   26 -2.2418447745919995e-01 -9.4911802200180651e-01  6.5472960110187495e-02
+   27 -8.6711854896855400e-01  1.6456499265079672e+00 -8.8271588128156575e-01
+   28  5.7625556131334965e-01 -9.0893365323015285e-01  5.1303862930349953e-01
+   29  4.1417479755849967e-01 -8.0454472919014908e-01  4.1621524549683497e-01
+...

From f407db6198b2c6b7d7fb76e1c6961f42433194a3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Aug 2020 00:11:14 -0400
Subject: [PATCH 057/122] add test for lj/cut/tip4p/cut

---
 .../tests/mol-pair-lj_cut_tip4p_cut.yaml      | 95 +++++++++++++++++++
 .../tests/mol-pair-lj_cut_tip4p_long.yaml     |  1 +
 .../tests/mol-pair-lj_cut_tip4p_table.yaml    |  1 +
 3 files changed, 97 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml

diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml
new file mode 100644
index 0000000000..3c550f4a7d
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml
@@ -0,0 +1,95 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug  4 00:08:57 202
+epsilon: 1e-13
+prerequisites: ! |
+  atom full
+  pair lj/cut/tip4p/cut
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: lj/cut/tip4p/cut 5 2 5 1 0.15 10.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.0    1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 584.670383161597
+init_coul: -128.977932168035
+init_stress: ! |2-
+   1.4231788668968429e+03  1.6927574767724261e+03  3.8078398168257504e+03 -1.0764787790650696e+03 -2.0803003943962983e+02  7.2362441321593531e+02
+init_forces: ! |2
+    1  1.3685076237497921e+02  3.9938821720012220e+02  1.4670208005238968e+02
+    2  9.0831848103278351e-02 -3.3313499027414042e+00 -1.2979093715118299e+00
+    3 -1.4545919698213564e+02 -3.8860035342587304e+02 -1.3922529274243627e+02
+    4  2.0451930122273901e-01  1.9998707505206059e-01 -1.9241529187480502e-01
+    5 -4.0641917540788286e-01  6.8305809252357585e-01 -8.1657240858196867e-02
+    6 -8.3005254010483441e+02  9.6027302935298758e+02  1.1479396193868151e+03
+    7  5.7965799397930574e+01 -3.3542576215961554e+02 -1.7140610309344002e+03
+    8  2.2225178154228578e+02 -1.9967111112394331e+01  7.5267414307456966e+02
+    9  1.6389055151637297e+00 -5.6390633543953870e+00  1.5311382036446766e+00
+   10  5.2847373884576496e+02 -6.1581374394089164e+02 -1.9338541651113385e+02
+   11 -1.0650139622803310e+00  1.3236640560743722e+00 -5.2793717146291574e-01
+   12  2.5409781942525186e+01  1.5668165489039685e+01 -1.2455369942020832e+01
+   13 -3.8402453550913235e-01  1.8207125947890837e-01 -1.7705990497731289e-01
+   14 -1.2512809595558640e+00  5.7459561642481449e-01 -2.8979110225243121e-01
+   15  2.0365418860293560e-01 -1.2414160528552476e-01 -9.9240093291718068e-01
+   16  4.6129519562627820e+02 -3.2953707101679004e+02 -1.1861891151002549e+03
+   17 -4.5520722245183856e+02  3.2122612632014523e+02  1.1988324451177598e+03
+   18  1.0743707732075643e-01  4.7708085939928919e+00 -8.4413424342163204e+00
+   19  1.7141655109952687e+00 -1.6053719639650721e+00  6.5795299293212599e+00
+   20 -3.3084525007896382e+00 -5.6180547380703150e+00  4.8413072040789036e+00
+   21  9.3280739780820443e-01  3.1537173825438378e+00 -7.8568349917788334e+00
+   22  3.7050652612958657e+00  1.4003826804296502e+00  5.0400300091900805e+00
+   23 -6.8171671139915162e+00 -4.4579919295941908e+00  2.3028567081889286e+00
+   24 -8.7255143168850235e-01  7.8448375432859114e+00 -3.8112987366481188e+00
+   25  5.0290773121564376e+00 -9.4339583438843400e-01  4.1845154167803242e+00
+   26 -4.6561811432502953e+00 -7.1621093380192180e+00 -6.6864416050653208e-01
+   27 -1.0468877328824875e+00  9.2905066770498319e+00 -3.6991349617673341e+00
+   28  8.5365856050054738e+00 -2.4636423220451302e+00  4.2276358718634395e+00
+   29 -3.8831706532739356e+00 -5.2900046950811053e+00 -1.5026494435836046e+00
+run_vdwl: 102.201551627136
+run_coul: -113.741038555643
+run_stress: ! |2-
+   4.0014600129344200e+02  4.7040479159512131e+02  2.6187982187362940e+02 -3.3090359512659597e+02 -8.0167395608208707e+01  1.2621079474133124e+02
+run_forces: ! |2
+    1  3.1753236607870527e+01  8.3621965560621064e+01  3.0316315705469126e+01
+    2  1.4286521816346817e-01 -2.2824033053781676e+00 -7.5551028598716607e-01
+    3 -2.3574844485150459e+02  9.7602108049923189e+01  8.4388085098137793e+01
+    4 -8.8996147506143097e-02  3.2157993972313093e-01 -2.6834896820998838e-01
+    5 -5.1176916574565534e-01  6.2243255603457825e-01  3.0305994432614902e-01
+    6  1.0988105846786355e+02 -9.6340673534605699e+01 -1.2877648279860219e+02
+    7  4.4591402242519891e+00 -1.1562262283680836e+01 -3.8449891020868478e+01
+    8 -1.8500965167232737e+00  3.2142650056503392e+01  1.0393367138995389e+02
+    9  1.6031489636542831e+00 -6.7043927734105306e+00  9.3597428383141301e-01
+   10  3.9843477308596469e+01 -6.6883715988133289e+01 -8.8591575899663255e+01
+   11 -1.2251023797384710e+00  1.4050643967343674e+00 -8.2053525232354940e-01
+   12  2.1038151524680664e+01  1.6333275303649856e+01 -1.0224098598118850e+01
+   13 -3.5460666553890013e-01  3.4985635732495085e-01 -2.8587446855444615e-01
+   14 -1.5532009832170448e+00  6.6724072634342102e-01 -4.7736439663808239e-01
+   15  1.8618156771424255e-01 -1.8742423255956700e-01 -1.0508719656263246e+00
+   16  5.0203980325375476e+01 -6.4427827617601864e+01  1.3348341161221096e+01
+   17 -1.7324426977223428e+01  1.5943360667512028e+01  3.6242060039458565e+01
+   18 -5.1241102539663741e-01  4.6504778154450488e+00 -7.5635987942225089e+00
+   19  2.1299065183839345e+00 -1.7007859776984058e+00  6.5142740712969927e+00
+   20 -3.2615904151011352e+00 -5.6090817211786161e+00  4.2429891830803017e+00
+   21  8.0725664470101466e-01  3.0937836217001409e+00 -7.2913744396245024e+00
+   22  3.9626147738858628e+00  1.5703953178352748e+00  4.8509809061089939e+00
+   23 -7.0701622215717324e+00 -4.4624511069210673e+00  2.0542173473160599e+00
+   24 -9.5073882777578100e-01  8.5254907477746880e+00 -5.0322651147010440e+00
+   25  5.5723193594212104e+00 -7.0640302764433882e-01  4.4527213493097140e+00
+   26 -4.8649545576039950e+00 -7.4562686931111752e+00 -1.0189291230630704e+00
+   27 -1.5560829938132452e+00  9.3812896556818455e+00 -3.7919414490477714e+00
+   28  8.9221125088199820e+00 -2.5727956403610084e+00  4.4191995401320501e+00
+   29 -3.6328662849226316e+00 -5.3344848705224015e+00 -1.6032274443909087e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
index 5843fceb67..7b334554b3 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
@@ -5,6 +5,7 @@ epsilon: 1e-13
 prerequisites: ! |
   atom full
   pair lj/cut/tip4p/long
+  kspace pppm/tip4p
 pre_commands: ! |
   variable newton_pair delete
   variable newton_pair index on
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml
index e422b1bd1c..cab2e7c3c1 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml
@@ -5,6 +5,7 @@ epsilon: 5e-13
 prerequisites: ! |
   atom full
   pair lj/cut/tip4p/long
+  kspace pppm/tip4p
 pre_commands: ! |
   variable newton_pair delete
   variable newton_pair index on

From eed71135066537305b98982301e4b97b02b406ab Mon Sep 17 00:00:00 2001
From: abhishandy <abhishek.sandy@gmail.com>
Date: Tue, 4 Aug 2020 01:57:23 -0400
Subject: [PATCH 058/122] tests for fene, fene/expand

---
 unittest/force-styles/tests/bond-fene.yaml    | 89 +++++++++++++++++++
 .../force-styles/tests/bond-fene_expand.yaml  | 87 ++++++++++++++++++
 2 files changed, 176 insertions(+)
 create mode 100644 unittest/force-styles/tests/bond-fene.yaml
 create mode 100644 unittest/force-styles/tests/bond-fene_expand.yaml

diff --git a/unittest/force-styles/tests/bond-fene.yaml b/unittest/force-styles/tests/bond-fene.yaml
new file mode 100644
index 0000000000..8084639b57
--- /dev/null
+++ b/unittest/force-styles/tests/bond-fene.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug  4 01:02:57 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  bond fene
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+bond_style: fene
+bond_coeff: ! |
+  1 250 3   0.022 1.5
+  2 300 2.2 0.005 1.1
+  3 350 2.6 0.022 1.3
+  4 650 2.4 0.015 1.2
+  5 450 2   0.018 1
+equilibrium: 5 1.455 1.067 1.261 1.164 0.97
+extract: ! |
+  kappa 1
+  r0 1
+natoms: 29
+init_energy: 7104.90048646724
+init_stress: ! |-
+  -4.9948251498286945e+03 -4.7340263125122983e+03 -6.8013808554851912e+03 -2.4245897042972433e+02 -6.6838292208179359e+02 -4.4352973682370884e+02
+init_forces: ! |2
+    1  1.5227919896222070e+02 -3.0529148584155752e+02 -6.3433757085556704e+02
+    2 -3.5333212194097899e+02 -2.9076506256617409e+02  4.1586183920727922e+02
+    3  1.0548620599418425e+02  2.2401883218533629e+02  1.4601385800824934e+02
+    4  3.5529689728963973e+02 -9.9603814743905076e+01  2.5209226476030145e+02
+    5  7.9696321149555558e+01  1.2247168409058740e+02 -4.0693965981450441e+02
+    6  1.0156075873076483e+02 -1.8365313608907709e+02 -5.1600872665290922e+02
+    7 -3.9992946369286209e+01  2.0513600565491416e+02  1.0234223464258143e+03
+    8  1.2657095794694379e+02  2.3239830998331399e+01  1.4918069506630005e+02
+    9 -1.2774905058939335e+02 -1.3759356528861915e+02 -5.6533381886943391e+02
+   10  5.3103772000875210e+01  2.0657439846843420e+02 -1.1013675426805511e+02
+   11  9.0033181313434426e+01  2.2302015951970537e+02  3.6593115492799160e+02
+   12 -7.9635294863700679e+01 -2.2570363606274100e+01 -5.6505670790779703e+01
+   13 -4.2188119294251698e+02  1.6689184252144125e+02  7.9292867795856647e+00
+   14  1.6122460170616077e+02 -3.2807068730473944e+01  4.1810732482274386e+02
+   15  1.1075486503536453e+01 -4.2557143575117459e+02 -1.5165859011579349e+02
+   16 -5.8426910673782959e+02  5.8489645259934196e+02  6.4541575932130058e+02
+   17  3.7053233184639009e+02 -2.5839327342083652e+02 -9.8303373795252321e+02
+   18  8.8468045396808748e+00  1.6544767458407111e+02 -6.9977416747130690e+02
+   19  3.6787485473148814e+02  2.3534638924853024e+02  4.4566956860384897e+02
+   20 -3.7672165927116902e+02 -4.0079406383260135e+02  2.5410459886745790e+02
+   21  1.7516048660156611e+02  2.2119569760719207e+02 -6.6542077353469892e+02
+   22  3.2434577178814351e+02  7.8602128234402713e+01  5.0886237049122559e+02
+   23 -4.9950625838970961e+02 -2.9979782584159477e+02  1.5655840304347336e+02
+   24 -1.5673836242352741e+02  5.9154321746725043e+02 -3.5572196180021797e+02
+   25  4.6452174308266660e+02 -7.4781269439732029e+01  3.9051471040056515e+02
+   26 -3.0778338065913920e+02 -5.1676194802751843e+02 -3.4792748600347160e+01
+   27 -7.4105937747798123e+01  6.5722929360523858e+02 -2.2054278458154329e+02
+   28  4.6683896868291521e+02 -2.0062608322401542e+02  3.1586777609755433e+02
+   29 -3.9273303093511709e+02 -4.5660321038122316e+02 -9.5324991516011053e+01
+run_energy: 5895.10592527992
+run_stress: ! |2-
+   1.1088505355432175e+04  3.5546088807250653e+03  3.2557814341123790e+03  7.2697015624401502e+03  5.4631672295275903e+03  1.4581760347047191e+03
+run_forces: ! |2
+    1 -1.8918162240225552e+03 -2.4388259927986478e+03  1.2428342729121759e+03
+    2  1.7096002197927919e+03  1.9511234141048665e+03 -1.3725721715298373e+03
+    3  2.7313834789169664e+02  3.5422765758244850e+01 -1.1094964910147857e+02
+    4  2.1401194399739109e+02 -3.6777103788174806e+01  1.5669227887798993e+02
+    5  5.3629985194030354e+01  8.1439316351700484e+01 -2.0956985423585593e+02
+    6  6.2674742087151415e+01 -2.5967590880066624e+01  1.7984763969593359e+01
+    7 -9.5248521397931647e+00  1.1551743847716996e+02  6.2378465431559289e+02
+    8 -3.8149362366999259e+02 -5.1575575737774238e+02 -2.3534731433259367e+03
+    9  3.5568858489555208e+02  4.2994067924873264e+02  1.8565803434051006e+03
+   10  2.4500352533964872e+01  2.3865414593146343e+02  1.3571152956401585e+02
+   11  5.5954132376702262e+01  1.4656975631105090e+02  2.0410359108303498e+02
+   12 -1.4338526173170575e+02 -1.1459273840299397e+02  7.7668777386394311e+01
+   13 -2.4673916116616911e+02  8.4546345963916679e+01  1.0436889165915075e+00
+   14  7.8938191353083695e+01 -1.6856068960303688e+01  2.2141061403549966e+02
+   15  4.3611789176560203e+00 -2.3298539886534661e+02 -9.0757103956575861e+01
+   16 -2.8107598012312189e+02  3.5792138783125625e+02  6.5665942155710695e+01
+   17  1.2153742381331742e+02 -5.9374598905125616e+01 -4.6615853447201522e+02
+   18  1.3993981705833403e+03  5.1766795224034945e+02  3.4778975684492984e+03
+   19 -3.4385661364340335e+03 -2.5545468247867943e+03 -2.8293267196853612e+03
+   20  2.0391679658506932e+03  2.0368788725464449e+03 -6.4857084876393731e+02
+   21 -1.4666708084950656e+03 -1.3837988607988614e+03  4.2478287232452421e+03
+   22 -3.7136423340535798e+03 -1.2988077068535936e+03 -3.8937522841854202e+03
+   23  5.1803131425486454e+03  2.6826065676524549e+03 -3.5407643905982195e+02
+   24  1.6167688018980316e+03 -4.2244379331940263e+03  2.8509543001632555e+03
+   25 -5.4920460574729777e+03 -5.7767130079019933e+02 -4.1476257918441115e+03
+   26  3.8752772555749461e+03  4.8021092339842253e+03  1.2966714916808558e+03
+   27  7.6070725632903213e+02 -4.2646888736392593e+03  1.3495821840825786e+03
+   28 -4.7134055707433517e+03  8.7271793467099371e+02 -2.7949802044610983e+03
+   29  3.9526983144143196e+03  3.3919709389682653e+03  1.4453980203785197e+03
+...
diff --git a/unittest/force-styles/tests/bond-fene_expand.yaml b/unittest/force-styles/tests/bond-fene_expand.yaml
new file mode 100644
index 0000000000..c1c1897ea6
--- /dev/null
+++ b/unittest/force-styles/tests/bond-fene_expand.yaml
@@ -0,0 +1,87 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug  4 01:30:26 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  bond fene/expand
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+bond_style: fene/expand
+bond_coeff: ! |
+  1 250 3   0.022 1.5 0.1
+  2 300 2.2 0.005 1.1 0.05
+  3 350 2.6 0.022 1.3 0.06
+  4 650 2.4 0.015 1.2 0.15
+  5 450 2   0.018 1   0.09
+equilibrium: 5 1.555 1.117 1.321 1.314 1.06
+extract: ! ""
+natoms: 29
+init_energy: 5926.02085912429
+init_stress: ! |-
+  -4.4174665507749878e+03 -4.2320578947897247e+03 -5.8644836994169109e+03 -1.6285898653137428e+02 -6.2814567943242105e+02 -3.6789143362234518e+02
+init_forces: ! |2
+    1  1.1734049764139522e+02 -3.0190531876638829e+02 -5.5924886655475916e+02
+    2 -3.0338793892892926e+02 -2.4966485515072475e+02  3.5707895897833311e+02
+    3  8.6337765803746919e+01  2.1824885827384793e+02  1.4243576569530256e+02
+    4  3.2928631926522041e+02 -9.2312017898254155e+01  2.3363709227801814e+02
+    5  7.3853610106887004e+01  1.1349301793976872e+02 -3.7710602621884311e+02
+    6  9.9755387154140266e+01 -1.5692886435416480e+02 -3.6617373010647697e+02
+    7 -3.2371902307081911e+01  1.6604534893247492e+02  8.2839928600070050e+02
+    8  1.0863225890716882e+02  1.2059236672467080e+01  9.9915298260117481e+01
+    9 -1.0955181209668024e+02 -1.1799402297446608e+02 -4.8480473248875199e+02
+   10  3.1792583111935983e+01  1.9105821312376960e+02 -1.0617603979013819e+02
+   11  8.3437406033160357e+01  2.0668184031667889e+02  3.3912326442866924e+02
+   12 -6.2798497540802188e+01 -1.0419127297857926e+01 -5.9651645366487685e+01
+   13 -3.9100175614142086e+02  1.5467625626168228e+02  7.3489055867664232e+00
+   14  1.4942282071021322e+02 -3.0405562780521535e+01  3.8750150518888478e+02
+   15  1.0264803381927134e+01 -3.9442123933385597e+02 -1.4055776314853728e+02
+   16 -4.9125994576900973e+02  5.0116852701296921e+02  4.9484702172230777e+02
+   17  3.0024840066812880e+02 -2.0938028997742512e+02 -7.9656829446510562e+02
+   18  7.3299985851217571e+00  1.4180715212492288e+02 -6.0080966628840451e+02
+   19  3.1594372314945184e+02  2.0212366649314311e+02  3.8275652980382358e+02
+   20 -3.2327372173457360e+02 -3.4393081861806598e+02  2.1805313648458096e+02
+   21  1.5020092270899937e+02  1.8976271005915342e+02 -5.7105575222002676e+02
+   22  2.7836938453072452e+02  6.7460185896018544e+01  4.3673054254276570e+02
+   23 -4.2857030723972389e+02 -2.5722289595517196e+02  1.3432520967726109e+02
+   24 -1.3467334054508910e+02  5.0754541726570164e+02 -3.0535902364924596e+02
+   25  3.9873542407199579e+02 -6.4190625361937720e+01  3.3520938680842625e+02
+   26 -2.6406208352690669e+02 -4.4335479190376390e+02 -2.9850363159180311e+01
+   27 -6.3329315340599010e+01  5.6398417998805996e+02 -1.8910602077885551e+02
+   28  4.0041383936090841e+02 -1.7207959413995059e+02  2.7092388905417050e+02
+   29 -3.3708452402030940e+02 -3.9190458584810938e+02 -8.1817868275314979e+01
+run_energy: 5970.39207741535
+run_stress: ! |2-
+   1.6208867736373519e+04  6.7948579600320027e+03  7.1305695826795391e+03  9.7633828322861664e+03  7.2600321463915925e+03  1.5447157157420643e+03
+run_forces: ! |2
+    1 -2.4528067899599305e+03 -2.9341498758694834e+03  1.8474502628810092e+03
+    2  2.2849953443131358e+03  2.4832132528641532e+03 -1.9734041065370207e+03
+    3  2.4645121926310981e+02  5.6107471210645315e+01 -8.6795186329367851e+01
+    4  1.9616286871603430e+02 -3.4646936665248838e+01  1.4521984946881906e+02
+    5  4.4786043366163092e+01  7.0355159622163413e+01 -1.8206446229257014e+02
+    6  6.3014259396422148e+01 -2.3443604305372531e+01  7.3335878209082523e+01
+    7 -7.5439226250126969e+00  8.8159986346211809e+01  4.7619146069988375e+02
+    8 -5.2794374027797267e+02 -6.7850905833180059e+02 -3.0044325103852425e+03
+    9  5.0875826270523237e+02  5.9895242277843204e+02  2.5707270877003639e+03
+   10  2.2692333933019427e+01  2.2468607061589762e+02  1.0652917744563030e+02
+   11  4.9524433239219128e+01  1.3194159227606778e+02  1.8593459451158319e+02
+   12 -1.2924900910837812e+02 -1.0786813076932702e+02  7.2902771957494465e+01
+   13 -2.2563078857895891e+02  7.9098261816218340e+01  5.9928622881036187e-01
+   14  7.1714363938493051e+01 -1.4069611756278411e+01  1.9685384363446633e+02
+   15  5.3227157848209936e+00 -2.1039435001417377e+02 -8.2608217922982035e+01
+   16 -1.9602835424600102e+02  2.9522300430908854e+02 -1.8289236857613002e+02
+   17  4.5780760140603689e+01 -2.4655654127193632e+01 -1.6354736069382949e+02
+   18  1.4538209315245763e+03  1.8016876637042560e+02  5.1960640192178516e+03
+   19 -4.4445174898483028e+03 -3.2140466357034707e+03 -4.0221471271913274e+03
+   20  2.9906965583237265e+03  3.0338778693330451e+03 -1.1739168920265240e+03
+   21 -1.6853486613016630e+03 -1.8034506859630817e+03  5.9502858979499688e+03
+   22 -4.4700832926138246e+03 -1.4721556143241976e+03 -5.1672896924006909e+03
+   23  6.1554319539154876e+03  3.2756063002872793e+03 -7.8299620554927776e+02
+   24  2.0293017347310815e+03 -5.5779536635571512e+03  3.7011650252507684e+03
+   25 -6.3683824848081467e+03 -2.5625161247114107e+02 -4.9590463888100294e+03
+   26  4.3390807500770652e+03  5.8342052760282922e+03  1.2578813635592610e+03
+   27  6.4608153662309178e+02 -5.9696003016405839e+03  1.7149735844085783e+03
+   28 -5.5676765991366801e+03  1.3628574542763808e+03 -3.3980237947784067e+03
+   29  4.9215950625135883e+03  4.6067428473642030e+03  1.6830502103698284e+03
+...

From feadfaf9bec683f90263b85439261ee84202d555 Mon Sep 17 00:00:00 2001
From: abhishandy <abhishek.sandy@gmail.com>
Date: Tue, 4 Aug 2020 02:15:11 -0400
Subject: [PATCH 059/122] unit tests for angle-class2/p6, angle-cross and
 angle-mm3

---
 .../force-styles/tests/angle-class2_p6.yaml   | 93 +++++++++++++++++++
 unittest/force-styles/tests/angle-cross.yaml  | 86 +++++++++++++++++
 unittest/force-styles/tests/angle-mm3.yaml    | 86 +++++++++++++++++
 3 files changed, 265 insertions(+)
 create mode 100644 unittest/force-styles/tests/angle-class2_p6.yaml
 create mode 100644 unittest/force-styles/tests/angle-cross.yaml
 create mode 100644 unittest/force-styles/tests/angle-mm3.yaml

diff --git a/unittest/force-styles/tests/angle-class2_p6.yaml b/unittest/force-styles/tests/angle-class2_p6.yaml
new file mode 100644
index 0000000000..8cc8903b16
--- /dev/null
+++ b/unittest/force-styles/tests/angle-class2_p6.yaml
@@ -0,0 +1,93 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug  4 01:47:32 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  angle class2/p6
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+angle_style: class2/p6
+angle_coeff: ! |
+  1  110.1  75.0  5.2  1.0 0.06 0.002
+  2  111.0  45.0  2.0  0.5 0.05 0.001
+  3  120.0  50.0  3.0  1.1 0.07 0.003
+  4  108.5  90.0  4.0  0.1 0.04 0.0
+  *  bb  0.0 1.0  1.0
+  2  bb  10.0 1.5  1.5
+  3  bb  15.0 1.2  1.2
+  *  ba   0.0 0.0 1.5 1.5
+  1  ba  20.0  0.0 1.5 1.5
+  3  ba  10.0 10.0 1.5 1.5
+  4  ba   0.0 20.0 1.5 1.5
+equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
+extract: ! ""
+natoms: 29
+init_energy: 45.6314933281677
+init_stress: ! |2-
+   1.0380655176146684e+02 -8.5598294304262993e+01  1.0547225768036336e+01  9.3533997442530406e+01 -3.0452940351933222e+01  1.6213985364060386e+00
+init_forces: ! |2
+    1  4.7202230480286410e+01  9.2446782757168116e+00 -2.1892853730747078e+01
+    2 -1.7062799943363016e+00 -1.3815333539761287e+01 -1.1109218053986506e+01
+    3 -1.0819442137600223e+01  4.2755643579721415e+01  4.0131978148937151e+01
+    4 -1.6107331786015202e+01 -2.0450833016170897e+01  1.2394698445624217e+01
+    5 -4.1996775288710353e+01 -4.1451276926607711e+01 -1.7536151963373868e+01
+    6  5.6640330905804802e+01 -1.3581373316126099e+01 -3.9714075413905050e+01
+    7 -1.8054191673295325e+01  1.6982840171711775e+01  1.5587849314106879e+00
+    8 -1.0524752828621686e+01 -1.5572494690475857e+01  8.4307006012653105e+01
+    9 -1.4606116746275049e+01  1.7088845087132931e+01  3.5265010989798085e+00
+   10 -9.2183983294618042e+00  2.5308833813269260e+01 -6.6220570658369539e+01
+   11 -2.0536178089795960e+01 -7.0922505905966320e+00  7.5061958159305702e+00
+   12 -2.8507497680541416e-01 -6.5761946491161325e+00 -7.8131884119322699e+00
+   13  3.1055913097859396e+00  8.1431291943766322e+00 -1.2597770427903274e+00
+   14  1.6321556949530393e+01 -6.4737931388147860e+00 -6.0969371866598241e+00
+   15  1.2014697273266693e+01 -4.7819939276460772e+00  1.5497663357748195e+01
+   16  9.3845137052789855e+00  9.2380146356987876e+00  6.9332800900251534e+00
+   17 -8.1437877303591466e-01  1.0335590376878656e+00 -2.1333543954444023e-01
+   18  4.7908727278799290e-01  1.6800089017686126e+00 -5.5268872325673559e+00
+   19 -2.0533806022955741e+00 -2.3525963295672678e+00  2.1320669593942387e+00
+   20  1.5742933295075812e+00  6.7258742779865532e-01  3.3948202731731172e+00
+   21  3.9487365123921143e+00  4.3175299645965666e+00 -1.1481914586060437e+01
+   22 -6.5477065825321858e+00 -4.1918674696341007e+00  3.4304242277121499e+00
+   23  2.5989700701400715e+00 -1.2566249496246629e-01  8.0514903583482873e+00
+   24 -8.4094044796366130e-01  4.6838059399926504e+00 -2.5056978760993669e+00
+   25 -1.3589398825660985e+00 -3.2194809423072277e+00  2.1726605118393005e-01
+   26  2.1998803305297598e+00 -1.4643249976854225e+00  2.2884318249154370e+00
+   27 -1.3120258888530634e-01  2.3248353691437700e+00 -7.0687277351935407e-01
+   28 -7.9798149292664289e-01 -1.3623377973865247e+00 -7.5274691862757134e-02
+   29  9.2918408181194923e-01 -9.6249757175724537e-01  7.8214746538211122e-01
+run_energy: 34.7710021802843
+run_stress: ! |2-
+   8.2597971291479197e+01 -7.3165155099119787e+01  1.3819523382589331e+01  6.3916255789759887e+01 -3.2786246459555542e+01 -1.4139108343887937e+01
+run_forces: ! |2
+    1  3.7927352066617843e+01  1.1345578955697578e+01 -1.1972223392594877e+01
+    2 -2.2530151861588221e+00 -1.6730752730321111e+01 -1.3830028934174075e+01
+    3 -1.2808202999545058e+01  2.6810537449420028e+01  3.2101813074628957e+01
+    4 -1.1543428890097667e+01 -1.2065890478079011e+01  1.2118876491850669e+01
+    5 -3.4452953998071493e+01 -3.1526645749475254e+01 -1.7061508583515799e+01
+    6  5.3124061789690046e+01 -9.8153932766364225e+00 -3.3413445953998050e+01
+    7 -1.5837451909202500e+01  1.5464636644079322e+01  2.9907535647605528e+00
+    8 -1.2642499501331814e+01 -1.6827520447502955e+01  6.6128157110851689e+01
+    9 -1.2422527130616468e+01  1.5140727744495180e+01  3.1927309477457397e+00
+   10 -4.5699146984782653e+00  1.9876544474852427e+01 -5.0445553641851191e+01
+   11 -2.0546856915215699e+01 -4.0805919057130202e+00  6.3990200309451364e+00
+   12  1.6674386786922035e+00 -7.8898622136347321e+00 -4.6576734932525898e+00
+   13  1.3787930022897750e+00  3.6786663373190747e+00  8.0453816384512500e-01
+   14  1.4612585031889664e+01  8.9625154966459952e-01 -5.0334305413899969e+00
+   15  8.6954127506719381e+00 -2.6866238831447746e+00  7.8777491997152982e+00
+   16  1.0980388209061257e+01  6.6689588413014143e+00  5.5514416401958968e+00
+   17 -1.3091803001949562e+00  1.7413786876776518e+00 -7.5121568376248682e-01
+   18 -2.9253358583708966e-01 -1.0692065548636447e+00  3.5574890018854184e+00
+   19  1.2218057581339843e+00  1.4528878155123350e+00 -1.4511972583726351e+00
+   20 -9.2927217229689463e-01 -3.8368126064869040e-01 -2.1062917435127830e+00
+   21  7.2982725828986472e-01  7.4575588184549157e-01 -2.1049033311678720e+00
+   22 -1.1629872272200477e+00 -7.2090321482023068e-01  6.5350175240989561e-01
+   23  4.3315996893018294e-01 -2.4852667025260865e-02  1.4514015787579764e+00
+   24  2.1047126507496655e-01 -1.2182537322525984e+00  6.3301122830056489e-01
+   25  3.4461102790155146e-01  8.3416579486254627e-01 -4.7213083696926589e-02
+   26 -5.5508229297651801e-01  3.8408793739005220e-01 -5.8579814460363833e-01
+   27 -4.0872631407944005e-02  3.4985032920658937e-01 -1.0933719986668670e-01
+   28 -9.5501418324631770e-02 -2.0817696111033340e-01 -1.8145761309987267e-03
+   29  1.3637404973257578e-01 -1.4167336809625597e-01  1.1115177599768543e-01
+...
diff --git a/unittest/force-styles/tests/angle-cross.yaml b/unittest/force-styles/tests/angle-cross.yaml
new file mode 100644
index 0000000000..57802cd94d
--- /dev/null
+++ b/unittest/force-styles/tests/angle-cross.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug  4 02:05:46 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  angle cross
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+angle_style: cross
+angle_coeff: ! |
+  1 200.0  80.0  75.0 0.95 1.30 107.0
+  2 540.0 120.0 125.0 1.25 1.15 109.5
+  3 100.0 150.0 120.0 1.45 1.35  98.2
+  4 250.0  90.0 110.0 1.05 1.20  99.9
+equilibrium: 4 1.8675022996339325 1.911135530933791 1.7139133254584316 1.7435839227423353
+extract: ! ""
+natoms: 29
+init_energy: -138.932277153618
+init_stress: ! |-
+  -4.2805178950841434e+02 -6.8931627675603272e+02 -1.3391464673179194e+03  1.7315796064284473e+02 -4.7373177498509804e+01 -1.2493656046964837e+02
+init_forces: ! |2
+    1  4.1261771156832864e+01 -3.9901180365329722e+01 -5.8374199387912931e+01
+    2 -3.6935073144563262e+01 -4.1436803276575638e+01  3.1801084962114309e+01
+    3 -3.2573818619875419e+02 -6.6500679467513812e+00  1.4291055848554771e+02
+    4  2.6997608680775113e+02 -7.2399407558115584e+01  1.5603217496050598e+02
+    5  9.0142725537811359e+01  8.3784243775028855e+01 -3.1041619931467909e+02
+    6  7.0518354707600892e+01 -3.5688408606101547e+01 -1.9863264840396582e+01
+    7 -3.1099772047202357e+01  4.2191781474751821e+01  8.0541672920710511e+01
+    8 -3.3291691525631649e+01  1.1421233563604184e+02  4.5145975856099867e+01
+    9 -2.0097568628798609e+01 -2.8949808125067534e+01 -9.9834623873123718e+01
+   10 -1.8926705389391168e+02 -2.9499473880339724e+02 -1.9126304362253541e+02
+   11  1.0871064004892659e+02  1.9947452100760881e+02  3.3898316466944209e+02
+   12  1.6577321129406224e+02  2.3860689874372537e+02 -1.1277910127691004e+02
+   13 -1.3827402271990965e+02  2.9192785722581753e+01  1.5604081681362711e+01
+   14  3.2683184972651915e+01 -2.7370682688527136e+01  1.4257278340569977e+02
+   15 -1.3704545056389415e+01 -2.1010776334000127e+02 -5.4827359766131927e+01
+   16 -1.6260788071214986e+01  5.4319222370483033e+01  3.0878888817764548e+01
+   17  2.5602726760738861e+01 -4.2829280203544968e+00 -1.3711259367755784e+02
+   18  4.4382898505726800e+01  3.8575853540595062e+01  8.4942962936193993e+00
+   19 -4.0669070046367011e+01 -3.0398559842419200e+01 -2.9790776450486824e+01
+   20 -3.7138284593597923e+00 -8.1772936981758662e+00  2.1296480156867425e+01
+   21  4.8125944561078576e+01  2.1993457392981661e+01  2.1164315021860890e+01
+   22 -4.3995064087630098e+01 -1.6036579945545959e+01 -4.0751411025849421e+01
+   23 -4.1308804734484790e+00 -5.9568774474356996e+00  1.9587096003988531e+01
+   24  4.4750995566613383e+01  2.8951721466978508e+01  2.3322963994109926e+01
+   25 -4.8220422931020614e+01 -9.2520584071419378e+00 -3.3809259662730113e+01
+   26  3.4694273644072284e+00 -1.9699663059836571e+01  1.0486295668620187e+01
+   27  4.7585743845211717e+01  1.8785871750636648e+01  2.1506067119647888e+01
+   28 -4.9785651292999155e+01  1.9503981519706528e+00 -2.8387090726034970e+01
+   29  2.1999074477874405e+00 -2.0736269902607301e+01  6.8810236063870809e+00
+run_energy: -889.986798682076
+run_stress: ! |2-
+   6.2032360151200282e+02  5.2404271480687089e+02 -7.9766346305103582e+02  1.8788017500161166e+02 -3.3065243080514335e+02 -1.9541086664451404e+02
+run_forces: ! |2
+    1  1.2410095526751289e+02  7.7107736904240781e+01 -4.4093648318567098e+01
+    2 -4.4510271992921041e+01 -4.5619512048781388e+01  4.1046404593008859e+01
+    3 -7.1737120871520744e+02  1.1731035280496367e+02  3.1906281222623056e+02
+    4  2.9648870407307368e+02 -7.6538903731607789e+01  1.6140330965017336e+02
+    5  1.0026655172616390e+02  8.7788729411632005e+01 -3.4300001131890929e+02
+    6  3.4849367490473037e+02 -2.8205577430636208e+02 -2.5719791408224165e+02
+    7 -4.5693333755656603e+01  5.8517091234287307e+01  9.5255349706311947e+01
+    8 -1.5567919750483691e+02  3.5623689847871810e+02  2.5733162917382754e+02
+    9 -2.0241139553713793e+01 -4.5633636920096777e+01 -1.4136212461520404e+02
+   10 -5.0563564520435619e+02 -8.9458027939934959e+02 -5.1224441958153523e+02
+   11  9.9129502224764863e+01  2.4918320141218032e+02  5.3289039476810501e+02
+   12  5.4675965939691775e+02  7.2245181913254692e+02 -2.6073823924297500e+02
+   13 -1.6843077637066705e+02  2.0930840623941872e+01  1.3253648491547258e+01
+   14  3.6029135878922879e+01 -4.0482344788499539e+01  1.5508129105553371e+02
+   15  1.6546004038532232e+00 -2.7170978973512308e+02 -8.7945682620661728e+01
+   16  7.6285319212612194e+01 -2.2584716543975293e+01  2.1686618269540631e+02
+   17  2.8353470008807250e+01 -1.0321712528715462e+01 -1.4560898258005068e+02
+   18  5.0761083509487648e+01  4.5876997617787652e+01  4.1461514924504499e+00
+   19 -3.6248289725249840e+01 -2.7244416085659807e+01 -2.7471372147322061e+01
+   20 -1.4512793784237811e+01 -1.8632581532127848e+01  2.3325220654871611e+01
+   21  6.2092747177666155e+01  2.9035902409181922e+01  1.9655639900605195e+01
+   22 -4.4008555668269942e+01 -1.5835759606379121e+01 -4.1366741507205347e+01
+   23 -1.8084191509396216e+01 -1.3200142802802802e+01  2.1711101606600153e+01
+   24  5.2569537785929668e+01  4.0844673040252673e+01  2.5893306272073922e+01
+   25 -5.0354690954148325e+01 -1.0776153112111967e+01 -3.5642125276776859e+01
+   26 -2.2148468317813421e+00 -3.0068519928140702e+01  9.7488190047029395e+00
+   27  5.7654772845660396e+01  2.5751879999227995e+01  2.5827764093646238e+01
+   28 -5.1108879214123533e+01  3.5861424927109447e+00 -2.9419298155615849e+01
+   29 -6.5458936315368632e+00 -2.9338022491938940e+01  3.5915340619696101e+00
+...
diff --git a/unittest/force-styles/tests/angle-mm3.yaml b/unittest/force-styles/tests/angle-mm3.yaml
new file mode 100644
index 0000000000..a4c4d97316
--- /dev/null
+++ b/unittest/force-styles/tests/angle-mm3.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug  4 02:07:04 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  angle mm3
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+angle_style: mm3
+angle_coeff: ! |
+  1  75.0 110.1
+  2  45.0 111.0
+  3  50.0 120.0
+  4 100.0 108.5
+equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
+extract: ! ""
+natoms: 29
+init_energy: 44.7246154856262
+init_stress: ! |2-
+   9.6483539484715649e+01 -7.3120175237333171e+01 -2.3363364247382489e+01  9.6221737253953165e+01 -3.1311135458252558e+01 -1.7557146927751806e+01
+init_forces: ! |2
+    1  4.4689184239622811e+01  1.4410850488342223e+01 -4.9896003676738601e+01
+    2 -1.0347123094666624e+00 -8.3778135595728997e+00 -6.7367868738801651e+00
+    3  4.6051547598378484e+00  7.6238656099244039e+01  8.0924821901641337e+01
+    4 -1.3879556638976471e+01 -2.5509672482964671e+01  9.4826500118368635e+00
+    5 -4.8662433133193005e+01 -7.2269667876505977e+01 -3.1280325044276090e+01
+    6  4.2630030017502165e+01 -1.4584975822585262e+01 -2.8437404960316339e+01
+    7 -1.8500794405118786e+01  1.6518275777933866e+01 -4.0339107370898475e+00
+    8 -1.4191729253133266e+01 -3.4864230574246292e+01  7.5918883739362883e+01
+    9 -1.5796555588594202e+01  1.6195942437882501e+01 -3.7228001790677689e-01
+   10  1.8322429576874946e+01  5.9405823367322235e+01 -6.9720265077692162e+01
+   11 -2.5541108989280865e+01 -1.1403183226794766e+01  1.3233874660940693e+01
+   12 -6.6849905958062745e+00 -1.4573899088230753e+01 -7.9431956449961731e+00
+   13  2.6386638124624522e+00  6.6821772047683305e+00 -2.5200611835550557e-01
+   14  1.7062014144274453e+01 -9.5655590628320333e+00 -7.3297792370284753e+00
+   15  1.2590362179775433e+01 -6.6233814314601647e+00  1.9505432098849852e+01
+   16  2.5818882071551919e-01  1.0357871783493341e+01  5.8369792597804713e+00
+   17  1.4958533625039077e+00 -2.0372140337937137e+00  1.0993157158679869e+00
+   18  1.6336476139296607e-01  1.7071567478868546e+00 -6.9281945549275328e+00
+   19 -2.0002819887482959e+00 -2.4919453319891600e+00  2.9670497500280750e+00
+   20  1.8369172273553298e+00  7.8478858410230534e-01  3.9611448048994573e+00
+   21  3.6622530369381416e+00  4.5845356902040812e+00 -1.3701042411933230e+01
+   22 -6.5214087195934987e+00 -4.4462929914148557e+00  4.8435089311126376e+00
+   23  2.8591556826553570e+00 -1.3824269878922513e-01  8.8575334808205923e+00
+   24 -1.3449587561612431e+00  5.2279343877424056e+00 -3.1125116049354911e+00
+   25 -1.0788495447525834e+00 -3.6145543163951412e+00  5.9113806641683375e-01
+   26  2.4238083009138265e+00 -1.6133800713472644e+00  2.5213735385186573e+00
+   27 -2.9077025434585668e-01  2.3869960050754981e+00 -8.1309006692665386e-01
+   28 -6.3578646910720737e-01 -1.4272199888098533e+00  3.3154199570463894e-02
+   29  9.2655672345306406e-01 -9.5977601626564502e-01  7.7993586735619003e-01
+run_energy: 28.5216147491206
+run_stress: ! |2-
+   6.8461353854478219e+01 -7.0950008061963530e+01  2.4886542074852920e+00  5.5870749189169125e+01 -2.7667972182039183e+01 -1.6996023033360832e+01
+run_forces: ! |2
+    1  3.0380072332525348e+01  1.3814126903880505e+01 -2.0438184527799478e+01
+    2 -1.5896758508862501e+00 -1.3186713957024102e+01 -1.0957750561693299e+01
+    3  1.0173706748711790e+00  3.4749452305760151e+01  4.6613519883555128e+01
+    4 -1.0383808658739017e+01 -1.3092365246467571e+01  1.0237776620551353e+01
+    5 -3.4745343543018002e+01 -3.8258698544781538e+01 -2.3605370769960434e+01
+    6  4.0787323590543807e+01 -1.0201577912271816e+01 -2.3948461973825886e+01
+    7 -1.6198436571694629e+01  1.4913874197821972e+01 -3.4306120590974016e+00
+    8 -1.3465852437235963e+01 -3.0185469919264790e+01  6.0837800511112157e+01
+    9 -1.2716454112122053e+01  1.3041502725150096e+01 -5.8377443421772757e-01
+   10  1.7027475118237291e+01  4.5315690176362438e+01 -5.1379767191696686e+01
+   11 -2.2855844833833256e+01 -5.5494228294778045e+00  1.0138888484515970e+01
+   12 -4.4269952322579140e+00 -1.7470425947183756e+01 -4.6317953693609208e+00
+   13  7.6465435292114470e-01  2.0155421267026603e+00  1.9370658422010325e+00
+   14  1.4672307445518555e+01  1.0427182317397055e-01 -5.4211481924917226e+00
+   15  7.7515783031017698e+00 -3.5744171309510042e+00  9.8109367651667689e+00
+   16  3.4121913655913687e+00  8.3565191811471671e+00  4.3979250745677350e+00
+   17  5.6943805647662382e-01 -7.9188795257658329e-01  4.2295189847340964e-01
+   18 -1.1595207714960087e-01 -8.8592994767285993e-01  3.4666075636248141e+00
+   19  9.7283502868341010e-01  1.2392405135742253e+00 -1.5222371111054831e+00
+   20 -8.5688295153380922e-01 -3.5331056590136534e-01 -1.9443704525193310e+00
+   21  5.6171987735395690e-01  6.5254583338821914e-01 -2.0741987744859971e+00
+   22 -9.5527937700173116e-01 -6.2942572231870320e-01  7.5223417657219804e-01
+   23  3.9355949964777426e-01 -2.3120111069515975e-02  1.3219645979137991e+00
+   24  4.1742703452645963e-01 -1.5999295770543851e+00  9.4277327946116163e-01
+   25  3.0228085645331310e-01  1.1016277327143633e+00 -1.8312389454553685e-01
+   26 -7.1970789097977272e-01  4.9830184434002178e-01 -7.5964938491562473e-01
+   27 -1.3855386687371539e-02  1.0525039239171710e-01 -3.3763622025640205e-02
+   28 -2.6899771291758752e-02 -6.2914938974737530e-02  5.4695029730642344e-04
+   29  4.0755157979130291e-02 -4.2335453416979571e-02  3.3216671728333778e-02
+...

From f9539f9ca670ffaf2752d305e9584390b8af2479 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Aug 2020 07:08:55 -0400
Subject: [PATCH 060/122] remove unused code

---
 src/USER-MISC/pair_ilp_graphene_hbn.cpp       | 3 +--
 src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 3 +--
 2 files changed, 2 insertions(+), 4 deletions(-)

diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
index b2f659e0f4..106d02dd48 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
@@ -686,7 +686,7 @@ void PairILPGrapheneHBN::calc_FRep(int eflag, int /* vflag */)
 
 void PairILPGrapheneHBN::ILP_neigh()
 {
-  int i,j,ii,jj,n,allnum,inum,jnum,itype,jtype;
+  int i,j,ii,jj,n,allnum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   int *ilist,*jlist,*numneigh,**firstneigh;
   int *neighptr;
@@ -702,7 +702,6 @@ void PairILPGrapheneHBN::ILP_neigh()
     ILP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),"ILPGrapheneHBN:firstneigh");
   }
 
-  inum = list->inum;
   allnum = list->inum + list->gnum;
   ilist = list->ilist;
   numneigh = list->numneigh;
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
index 8590e7097e..9627cbc08a 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -690,7 +690,7 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */)
 
 void PairKolmogorovCrespiFull::KC_neigh()
 {
-  int i,j,ii,jj,n,allnum,inum,jnum,itype,jtype;
+  int i,j,ii,jj,n,allnum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   int *ilist,*jlist,*numneigh,**firstneigh;
   int *neighptr;
@@ -707,7 +707,6 @@ void PairKolmogorovCrespiFull::KC_neigh()
                                              "KolmogorovCrespiFull:firstneigh");
   }
 
-  inum = list->inum;
   allnum = list->inum + list->gnum;
   ilist = list->ilist;
   numneigh = list->numneigh;

From 357716ec4c4ffff64fcacbcd49c3912fffcfcad9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Aug 2020 07:17:12 -0400
Subject: [PATCH 061/122] correctly check of mu and torque flags as those data
 structures are always accessed.

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

diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index 481191534f..3f383defea 100644
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -232,9 +232,7 @@ void PairLJLongDipoleLong::init_style()
   if (!atom->q_flag && (ewald_order&(1<<1)))
     error->all(FLERR,
         "Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q");
-  if (!atom->mu && (ewald_order&(1<<3)))
-    error->all(FLERR,"Pair lj/long/dipole/long requires atom attributes mu, torque");
-  if (!atom->torque && (ewald_order&(1<<3)))
+  if (!atom->mu_flag || !atom->torque_flag)
     error->all(FLERR,"Pair lj/long/dipole/long requires atom attributes mu, torque");
 
   neighbor->request(this,instance_me);

From e860779fa0d87a91ac25adc9b7a388e133d0c59b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Aug 2020 07:17:28 -0400
Subject: [PATCH 062/122] formatting update

---
 src/DIPOLE/pair_lj_long_dipole_long.cpp | 31 +++++++++++--------------
 1 file changed, 13 insertions(+), 18 deletions(-)

diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index 3f383defea..7dc596eccb 100644
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -489,18 +489,18 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
           if (eflag) ecoul = G0*B0+G1*B1+G2*B2;
           if (ni > 0) {                                 // adj part, eqn 2.13
             force_coul -= (f = qqrd2e*(1.0-special_coul[ni])/r)*(
-                (3.0*G1+15.0*G2*r2inv)*r2inv+G0)*r2inv;
+              (3.0*G1+15.0*G2*r2inv)*r2inv+G0)*r2inv;
             if (eflag)
               ecoul -= f*((G1+3.0*G2*r2inv)*r2inv+G0);
             B1 -= f*r2inv;
           }
           B0 = mudj+qj*B1; B3 = -qi*B1+mudi;            // position independent
-      if (ni > 0) B0 -= f*3.0*mudj*r2inv*r2inv/B2;
-      if (ni > 0) B3 -= f*3.0*mudi*r2inv*r2inv/B2;
+          if (ni > 0) B0 -= f*3.0*mudj*r2inv*r2inv/B2;
+          if (ni > 0) B3 -= f*3.0*mudi*r2inv*r2inv/B2;
           force_d[0] = B0*mui[0]+B3*muj[0];             // force contribs
           force_d[1] = B0*mui[1]+B3*muj[1];
           force_d[2] = B0*mui[2]+B3*muj[2];
-      if (ni > 0) {
+          if (ni > 0) {
             ti[0] -= f*(3.0*mudj*r2inv*r2inv*d[0]/B2+(qj*r2inv*d[0]-muj[0]*r2inv));
             ti[1] -= f*(3.0*mudj*r2inv*r2inv*d[1]/B2+(qj*r2inv*d[1]-muj[1]*r2inv));
             ti[2] -= f*(3.0*mudj*r2inv*r2inv*d[2]/B2+(qj*r2inv*d[2]-muj[2]*r2inv));
@@ -509,7 +509,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
               tj[1] -= f*(3.0*mudi*r2inv*r2inv*d[1]/B2-(qi*r2inv*d[1]+mui[1]*r2inv));
               tj[2] -= f*(3.0*mudi*r2inv*r2inv*d[2]/B2-(qi*r2inv*d[2]+mui[2]*r2inv));
             }
-      }
+          }
         }                                               // table real space
       } else {
         force_coul = ecoul = 0.0;
@@ -525,31 +525,27 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
             force_lj =
               (rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
             if (eflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2;
-          }
-          else {                                        // special case
+          } else {                                        // special case
             double f = special_lj[ni], t = rn*(1.0-f);
             force_lj = f*(rn *= rn)*lj1i[typej]-
               g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej];
             if (eflag) evdwl =
-                f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
+                         f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
           }
-        }
-        else {                                          // cut lj
+        } else {                                          // cut lj
           double rn = r2inv*r2inv*r2inv;
           if (ni < 0) {
             force_lj = rn*(rn*lj1i[typej]-lj2i[typej]);
             if (eflag) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej];
-          }
-          else {                                        // special case
+          } else {                                        // special case
             double f = special_lj[ni];
             force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]);
             if (eflag) evdwl = f*(
-                rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]);
+              rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]);
           }
         }
         force_lj *= r2inv;
-      }
-      else force_lj = evdwl = 0.0;
+      } else force_lj = evdwl = 0.0;
 
       fpair = force_coul+force_lj;                      // force
       if (newton_pair || j < nlocal) {
@@ -564,8 +560,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
         tqj[0] += muj[1]*tj[2]-muj[2]*tj[1];
         tqj[1] += muj[2]*tj[0]-muj[0]*tj[2];
         tqj[2] += muj[0]*tj[1]-muj[1]*tj[0];
-      }
-      else {
+      } else {
         fi[0] += fx = d[0]*fpair+force_d[0];            // force
         fi[1] += fy = d[1]*fpair+force_d[1];
         fi[2] += fz = d[2]*fpair+force_d[2];
@@ -575,7 +570,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
       }
 
       if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
-                           evdwl,ecoul,fx,fy,fz,d[0],d[1],d[2]);
+                               evdwl,ecoul,fx,fy,fz,d[0],d[1],d[2]);
     }
   }
 

From ed566bf6af0d9d8a489ec3a9df78659daedd4c74 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 4 Aug 2020 12:16:26 -0500
Subject: [PATCH 063/122] First set of changes for Kokkos HIP

---
 src/KOKKOS/angle_charmm_kokkos.cpp            |  2 +-
 src/KOKKOS/angle_class2_kokkos.cpp            |  2 +-
 src/KOKKOS/angle_cosine_kokkos.cpp            |  2 +-
 src/KOKKOS/angle_harmonic_kokkos.cpp          |  2 +-
 src/KOKKOS/bond_class2_kokkos.cpp             |  2 +-
 src/KOKKOS/bond_fene_kokkos.cpp               |  2 +-
 src/KOKKOS/bond_harmonic_kokkos.cpp           |  2 +-
 src/KOKKOS/compute_coord_atom_kokkos.cpp      |  2 +-
 .../compute_orientorder_atom_kokkos.cpp       |  2 +-
 src/KOKKOS/compute_temp_kokkos.cpp            |  2 +-
 src/KOKKOS/dihedral_charmm_kokkos.cpp         |  2 +-
 src/KOKKOS/dihedral_class2_kokkos.cpp         |  2 +-
 src/KOKKOS/dihedral_harmonic_kokkos.cpp       |  2 +-
 src/KOKKOS/dihedral_opls_kokkos.cpp           |  2 +-
 src/KOKKOS/fft3d_kokkos.cpp                   |  2 +-
 src/KOKKOS/fftdata_kokkos.h                   |  4 ++--
 src/KOKKOS/fix_dpd_energy_kokkos.cpp          |  2 +-
 src/KOKKOS/fix_enforce2d_kokkos.cpp           |  2 +-
 src/KOKKOS/fix_eos_table_rx_kokkos.cpp        |  2 +-
 src/KOKKOS/fix_freeze_kokkos.cpp              |  2 +-
 src/KOKKOS/fix_gravity_kokkos.cpp             |  2 +-
 src/KOKKOS/fix_langevin_kokkos.cpp            |  2 +-
 src/KOKKOS/fix_momentum_kokkos.cpp            |  2 +-
 src/KOKKOS/fix_neigh_history_kokkos.cpp       |  2 +-
 src/KOKKOS/fix_nh_kokkos.cpp                  |  2 +-
 src/KOKKOS/fix_nph_kokkos.cpp                 |  2 +-
 src/KOKKOS/fix_npt_kokkos.cpp                 |  2 +-
 src/KOKKOS/fix_nve_kokkos.cpp                 |  2 +-
 src/KOKKOS/fix_nve_sphere_kokkos.cpp          |  2 +-
 src/KOKKOS/fix_nvt_kokkos.cpp                 |  2 +-
 src/KOKKOS/fix_qeq_reax_kokkos.cpp            |  2 +-
 src/KOKKOS/fix_rx_kokkos.cpp                  |  2 +-
 src/KOKKOS/fix_setforce_kokkos.cpp            |  2 +-
 src/KOKKOS/fix_shardlow_kokkos.cpp            |  2 +-
 src/KOKKOS/fix_wall_lj93_kokkos.cpp           |  2 +-
 src/KOKKOS/fix_wall_reflect_kokkos.cpp        |  2 +-
 src/KOKKOS/gridcomm_kokkos.cpp                |  2 +-
 src/KOKKOS/improper_class2_kokkos.cpp         |  2 +-
 src/KOKKOS/improper_harmonic_kokkos.cpp       |  2 +-
 src/KOKKOS/kissfft_kokkos.cpp                 |  2 +-
 src/KOKKOS/kokkos.cpp                         |  8 +++----
 src/KOKKOS/kokkos_type.h                      | 23 +++++++++++++++++--
 src/KOKKOS/nbin_kokkos.cpp                    |  2 +-
 src/KOKKOS/nbin_ssa_kokkos.cpp                |  2 +-
 src/KOKKOS/neigh_bond_kokkos.cpp              |  2 +-
 src/KOKKOS/neigh_list_kokkos.cpp              |  2 +-
 src/KOKKOS/npair_copy_kokkos.cpp              |  2 +-
 src/KOKKOS/npair_halffull_kokkos.cpp          |  2 +-
 src/KOKKOS/npair_kokkos.cpp                   |  2 +-
 src/KOKKOS/npair_skip_kokkos.cpp              |  2 +-
 src/KOKKOS/npair_ssa_kokkos.cpp               |  2 +-
 src/KOKKOS/pair_buck_coul_cut_kokkos.cpp      |  2 +-
 src/KOKKOS/pair_buck_coul_long_kokkos.cpp     |  2 +-
 src/KOKKOS/pair_buck_kokkos.cpp               |  2 +-
 src/KOKKOS/pair_coul_cut_kokkos.cpp           |  2 +-
 src/KOKKOS/pair_coul_debye_kokkos.cpp         |  2 +-
 src/KOKKOS/pair_coul_dsf_kokkos.cpp           |  2 +-
 src/KOKKOS/pair_coul_long_kokkos.cpp          |  2 +-
 src/KOKKOS/pair_coul_wolf_kokkos.cpp          |  2 +-
 src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp     |  2 +-
 src/KOKKOS/pair_eam_alloy_kokkos.cpp          |  2 +-
 src/KOKKOS/pair_eam_fs_kokkos.cpp             |  2 +-
 src/KOKKOS/pair_eam_kokkos.cpp                |  2 +-
 src/KOKKOS/pair_exp6_rx_kokkos.cpp            |  6 ++---
 src/KOKKOS/pair_gran_hooke_history_kokkos.cpp |  2 +-
 src/KOKKOS/pair_kokkos.h                      |  2 +-
 ..._lj_charmm_coul_charmm_implicit_kokkos.cpp |  2 +-
 .../pair_lj_charmm_coul_charmm_kokkos.cpp     |  2 +-
 .../pair_lj_charmm_coul_long_kokkos.cpp       |  2 +-
 src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp |  2 +-
 .../pair_lj_class2_coul_long_kokkos.cpp       |  2 +-
 src/KOKKOS/pair_lj_class2_kokkos.cpp          |  2 +-
 src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp    |  2 +-
 src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp  |  2 +-
 src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp    |  2 +-
 src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp   |  2 +-
 src/KOKKOS/pair_lj_cut_kokkos.cpp             |  2 +-
 src/KOKKOS/pair_lj_expand_kokkos.cpp          |  2 +-
 .../pair_lj_gromacs_coul_gromacs_kokkos.cpp   |  2 +-
 src/KOKKOS/pair_lj_gromacs_kokkos.cpp         |  2 +-
 src/KOKKOS/pair_lj_sdk_kokkos.cpp             |  2 +-
 src/KOKKOS/pair_morse_kokkos.cpp              |  2 +-
 src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp      |  2 +-
 src/KOKKOS/pair_reaxc_kokkos.cpp              |  2 +-
 src/KOKKOS/pair_snap_kokkos.cpp               |  2 +-
 src/KOKKOS/pair_snap_kokkos_impl.h            |  2 +-
 src/KOKKOS/pair_sw_kokkos.cpp                 |  2 +-
 src/KOKKOS/pair_table_kokkos.cpp              |  2 +-
 src/KOKKOS/pair_table_rx_kokkos.cpp           |  2 +-
 src/KOKKOS/pair_tersoff_kokkos.cpp            |  2 +-
 src/KOKKOS/pair_tersoff_mod_kokkos.cpp        |  2 +-
 src/KOKKOS/pair_tersoff_zbl_kokkos.cpp        |  2 +-
 src/KOKKOS/pair_vashishta_kokkos.cpp          |  2 +-
 src/KOKKOS/pair_yukawa_kokkos.cpp             |  2 +-
 src/KOKKOS/pair_zbl_kokkos.cpp                |  2 +-
 src/KOKKOS/pppm_kokkos.cpp                    |  4 ++--
 src/KOKKOS/pppm_kokkos.h                      |  2 +-
 src/KOKKOS/rand_pool_wrap_kokkos.h            |  2 +-
 src/KOKKOS/region_block_kokkos.cpp            |  2 +-
 src/KOKKOS/remap_kokkos.cpp                   |  2 +-
 src/KOKKOS/sna_kokkos_impl.h                  |  8 +++----
 101 files changed, 131 insertions(+), 112 deletions(-)

diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp
index 8d7a4d23d6..288e5a475b 100644
--- a/src/KOKKOS/angle_charmm_kokkos.cpp
+++ b/src/KOKKOS/angle_charmm_kokkos.cpp
@@ -446,7 +446,7 @@ void AngleCharmmKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const in
 
 namespace LAMMPS_NS {
 template class AngleCharmmKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class AngleCharmmKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp
index 50d7391ec5..ebb016b31b 100644
--- a/src/KOKKOS/angle_class2_kokkos.cpp
+++ b/src/KOKKOS/angle_class2_kokkos.cpp
@@ -597,7 +597,7 @@ void AngleClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const in
 
 namespace LAMMPS_NS {
 template class AngleClass2Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class AngleClass2Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp
index afb955694d..960988b3b5 100644
--- a/src/KOKKOS/angle_cosine_kokkos.cpp
+++ b/src/KOKKOS/angle_cosine_kokkos.cpp
@@ -386,7 +386,7 @@ void AngleCosineKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const in
 
 namespace LAMMPS_NS {
 template class AngleCosineKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class AngleCosineKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp
index 4500e9b313..bc08ff4b65 100644
--- a/src/KOKKOS/angle_harmonic_kokkos.cpp
+++ b/src/KOKKOS/angle_harmonic_kokkos.cpp
@@ -404,7 +404,7 @@ void AngleHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i, const
 
 namespace LAMMPS_NS {
 template class AngleHarmonicKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class AngleHarmonicKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp
index 514c80ddfb..88504608f6 100644
--- a/src/KOKKOS/bond_class2_kokkos.cpp
+++ b/src/KOKKOS/bond_class2_kokkos.cpp
@@ -365,7 +365,7 @@ void BondClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const in
 
 namespace LAMMPS_NS {
 template class BondClass2Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class BondClass2Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp
index 864873343d..e6aa27649f 100644
--- a/src/KOKKOS/bond_fene_kokkos.cpp
+++ b/src/KOKKOS/bond_fene_kokkos.cpp
@@ -400,7 +400,7 @@ void BondFENEKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int
 
 namespace LAMMPS_NS {
 template class BondFENEKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class BondFENEKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp
index 4e2a5aaa05..ee1b58c91f 100644
--- a/src/KOKKOS/bond_harmonic_kokkos.cpp
+++ b/src/KOKKOS/bond_harmonic_kokkos.cpp
@@ -339,7 +339,7 @@ void BondHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const
 
 namespace LAMMPS_NS {
 template class BondHarmonicKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class BondHarmonicKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/compute_coord_atom_kokkos.cpp b/src/KOKKOS/compute_coord_atom_kokkos.cpp
index d91bf5a82a..90bd151b2d 100644
--- a/src/KOKKOS/compute_coord_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_coord_atom_kokkos.cpp
@@ -243,7 +243,7 @@ void ComputeCoordAtomKokkos<DeviceType>::operator()(TagComputeCoordAtom<CSTYLE,N
 
 namespace LAMMPS_NS {
 template class ComputeCoordAtomKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class ComputeCoordAtomKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
index fa613ad699..cda8f72250 100644
--- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
+++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp
@@ -737,7 +737,7 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::check_team_size_for(int inum, int
 
 namespace LAMMPS_NS {
 template class ComputeOrientOrderAtomKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class ComputeOrientOrderAtomKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp
index f5547d0200..0e7fe25540 100644
--- a/src/KOKKOS/compute_temp_kokkos.cpp
+++ b/src/KOKKOS/compute_temp_kokkos.cpp
@@ -154,7 +154,7 @@ void ComputeTempKokkos<DeviceType>::operator()(TagComputeTempVector<RMASS>, cons
 
 namespace LAMMPS_NS {
 template class ComputeTempKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class ComputeTempKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp
index 64ab79c305..0d8256f306 100644
--- a/src/KOKKOS/dihedral_charmm_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp
@@ -789,7 +789,7 @@ void DihedralCharmmKokkos<DeviceType>::ev_tally(EVM_FLOAT &evm, const int i, con
 
 namespace LAMMPS_NS {
 template class DihedralCharmmKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class DihedralCharmmKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp
index adda9c56a9..371af44e9a 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.cpp
+++ b/src/KOKKOS/dihedral_class2_kokkos.cpp
@@ -1131,7 +1131,7 @@ void DihedralClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, cons
 
 namespace LAMMPS_NS {
 template class DihedralClass2Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class DihedralClass2Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
index 15e459f0d5..408fa276e4 100644
--- a/src/KOKKOS/dihedral_harmonic_kokkos.cpp
+++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp
@@ -530,7 +530,7 @@ void DihedralHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, co
 
 namespace LAMMPS_NS {
 template class DihedralHarmonicKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class DihedralHarmonicKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp
index cc3cb321c0..309d617f0a 100644
--- a/src/KOKKOS/dihedral_opls_kokkos.cpp
+++ b/src/KOKKOS/dihedral_opls_kokkos.cpp
@@ -535,7 +535,7 @@ void DihedralOPLSKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, const
 
 namespace LAMMPS_NS {
 template class DihedralOPLSKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class DihedralOPLSKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp
index 04dd343af6..e49d780040 100644
--- a/src/KOKKOS/fft3d_kokkos.cpp
+++ b/src/KOKKOS/fft3d_kokkos.cpp
@@ -905,7 +905,7 @@ void FFT3dKokkos<DeviceType>::fft_3d_1d_only_kokkos(typename FFT_AT::t_FFT_DATA_
 
 namespace LAMMPS_NS {
 template class FFT3dKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FFT3dKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h
index e68e888805..51c444c2a3 100644
--- a/src/KOKKOS/fftdata_kokkos.h
+++ b/src/KOKKOS/fftdata_kokkos.h
@@ -52,7 +52,7 @@ typedef double FFT_SCALAR;
 // CUFFT or KISSFFT, thus undefine all other
 // FFTs here, since they may be valid in fft3d.cpp
 
-#if defined(KOKKOS_ENABLE_CUDA)
+#ifdef KOKKOS_ENABLE_CUDA
 # if defined(FFT_FFTW)
 #  undef FFT_FFTW
 # endif
@@ -164,7 +164,7 @@ typedef tdual_int_64::t_dev_um t_int_64_um;
 
 };
 
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template <>
 struct FFTArrayTypes<LMPHostType> {
 
diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
index 20579a6dc5..6549430131 100644
--- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp
+++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp
@@ -85,7 +85,7 @@ void FixDPDenergyKokkos<DeviceType>::final_integrate()
 
 namespace LAMMPS_NS {
 template class FixDPDenergyKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixDPDenergyKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp
index fca3cedb13..cc8314a00f 100644
--- a/src/KOKKOS/fix_enforce2d_kokkos.cpp
+++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp
@@ -163,7 +163,7 @@ void FixEnforce2DKokkos<DeviceType>::post_force_item( int i ) const
 
 namespace LAMMPS_NS {
 template class FixEnforce2DKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixEnforce2DKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
index 89561c9a92..21ee54df28 100644
--- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
@@ -560,7 +560,7 @@ void FixEOStableRXKokkos<DeviceType>::create_kokkos_tables()
 
 namespace LAMMPS_NS {
 template class FixEOStableRXKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixEOStableRXKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_freeze_kokkos.cpp b/src/KOKKOS/fix_freeze_kokkos.cpp
index fb0c3841e6..f09ef28813 100644
--- a/src/KOKKOS/fix_freeze_kokkos.cpp
+++ b/src/KOKKOS/fix_freeze_kokkos.cpp
@@ -118,7 +118,7 @@ void FixFreezeKokkos<DeviceType>::operator()(const int i, OriginalForce &origina
 
 namespace LAMMPS_NS {
 template class FixFreezeKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixFreezeKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_gravity_kokkos.cpp b/src/KOKKOS/fix_gravity_kokkos.cpp
index e74595e598..4f8b57365e 100644
--- a/src/KOKKOS/fix_gravity_kokkos.cpp
+++ b/src/KOKKOS/fix_gravity_kokkos.cpp
@@ -115,7 +115,7 @@ void FixGravityKokkos<DeviceType>::operator()(TagFixGravityMass, const int i, do
 
 namespace LAMMPS_NS {
 template class FixGravityKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixGravityKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index 244b20ea18..a8cc072ffc 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -909,7 +909,7 @@ void FixLangevinKokkos<DeviceType>::cleanup_copy()
 
 namespace LAMMPS_NS {
 template class FixLangevinKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixLangevinKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_momentum_kokkos.cpp b/src/KOKKOS/fix_momentum_kokkos.cpp
index 2d4911bfda..9c9d6cb1cd 100644
--- a/src/KOKKOS/fix_momentum_kokkos.cpp
+++ b/src/KOKKOS/fix_momentum_kokkos.cpp
@@ -199,7 +199,7 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
 
 namespace LAMMPS_NS {
 template class FixMomentumKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixMomentumKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp
index 8c33f6f2c3..848940c4b7 100644
--- a/src/KOKKOS/fix_neigh_history_kokkos.cpp
+++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp
@@ -343,7 +343,7 @@ int FixNeighHistoryKokkos<DeviceType>::unpack_exchange(int nlocal, double *buf)
 
 namespace LAMMPS_NS {
 template class FixNeighHistoryKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixNeighHistoryKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 578f2f5c70..46993994b1 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -735,7 +735,7 @@ void FixNHKokkos<DeviceType>::pre_exchange()
 
 namespace LAMMPS_NS {
 template class FixNHKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixNHKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_nph_kokkos.cpp b/src/KOKKOS/fix_nph_kokkos.cpp
index 3830860fd7..d667e29221 100644
--- a/src/KOKKOS/fix_nph_kokkos.cpp
+++ b/src/KOKKOS/fix_nph_kokkos.cpp
@@ -71,7 +71,7 @@ FixNPHKokkos<DeviceType>::FixNPHKokkos(LAMMPS *lmp, int narg, char **arg) :
 
 namespace LAMMPS_NS {
 template class FixNPHKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixNPHKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_npt_kokkos.cpp b/src/KOKKOS/fix_npt_kokkos.cpp
index 5b751c9e4d..47b3da4efe 100644
--- a/src/KOKKOS/fix_npt_kokkos.cpp
+++ b/src/KOKKOS/fix_npt_kokkos.cpp
@@ -71,7 +71,7 @@ FixNPTKokkos<DeviceType>::FixNPTKokkos(LAMMPS *lmp, int narg, char **arg) :
 
 namespace LAMMPS_NS {
 template class FixNPTKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixNPTKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp
index f94b68dbce..3198557ee7 100644
--- a/src/KOKKOS/fix_nve_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_kokkos.cpp
@@ -172,7 +172,7 @@ void FixNVEKokkos<DeviceType>::cleanup_copy()
 
 namespace LAMMPS_NS {
 template class FixNVEKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixNVEKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp
index 95945a858f..13d9fef69c 100644
--- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp
+++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp
@@ -149,7 +149,7 @@ void FixNVESphereKokkos<DeviceType>::final_integrate_item(const int i) const
 
 namespace LAMMPS_NS {
 template class FixNVESphereKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixNVESphereKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp
index 66165dd7bc..013095abc0 100644
--- a/src/KOKKOS/fix_nvt_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_kokkos.cpp
@@ -52,7 +52,7 @@ FixNVTKokkos<DeviceType>::FixNVTKokkos(LAMMPS *lmp, int narg, char **arg) :
 
 namespace LAMMPS_NS {
 template class FixNVTKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixNVTKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index d0aedd5fc2..c7159d2637 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -1524,7 +1524,7 @@ int FixQEqReaxKokkos<DeviceType>::unpack_exchange(int nlocal, double *buf)
 
 namespace LAMMPS_NS {
 template class FixQEqReaxKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixQEqReaxKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp
index 2ec3e3a77c..0f7739cd67 100644
--- a/src/KOKKOS/fix_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_rx_kokkos.cpp
@@ -2275,7 +2275,7 @@ void FixRxKokkos<DeviceType>::unpack_reverse_comm(int n, int *list, double *buf)
 
 namespace LAMMPS_NS {
 template class FixRxKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixRxKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 4763f04e70..da516f5ba2 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -184,7 +184,7 @@ void FixSetForceKokkos<DeviceType>::operator()(TagFixSetForceNonConstant, const
 
 namespace LAMMPS_NS {
 template class FixSetForceKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixSetForceKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp
index c6ad47501a..c44294b2ff 100644
--- a/src/KOKKOS/fix_shardlow_kokkos.cpp
+++ b/src/KOKKOS/fix_shardlow_kokkos.cpp
@@ -800,7 +800,7 @@ double FixShardlowKokkos<DeviceType>::memory_usage()
 
 namespace LAMMPS_NS {
 template class FixShardlowKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixShardlowKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index 61346144c8..4acf16c15b 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -98,7 +98,7 @@ void FixWallLJ93Kokkos<DeviceType>::wall_particle_item(int i, value_type ewall)
 
 namespace LAMMPS_NS {
 template class FixWallLJ93Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixWallLJ93Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
index ba104d19a9..a5bd6e6e6c 100644
--- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
@@ -107,7 +107,7 @@ void FixWallReflectKokkos<DeviceType>::operator()(TagFixWallReflectPostIntegrate
 
 namespace LAMMPS_NS {
 template class FixWallReflectKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class FixWallReflectKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp
index bdf816b647..024428366e 100644
--- a/src/KOKKOS/gridcomm_kokkos.cpp
+++ b/src/KOKKOS/gridcomm_kokkos.cpp
@@ -652,7 +652,7 @@ double GridCommKokkos<DeviceType>::memory_usage()
 
 namespace LAMMPS_NS {
 template class GridCommKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class GridCommKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp
index fcc9592b19..320caecc83 100644
--- a/src/KOKKOS/improper_class2_kokkos.cpp
+++ b/src/KOKKOS/improper_class2_kokkos.cpp
@@ -1126,7 +1126,7 @@ void ImproperClass2Kokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, cons
 
 namespace LAMMPS_NS {
 template class ImproperClass2Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class ImproperClass2Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index 6f2969722a..124e56120b 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -477,7 +477,7 @@ void ImproperHarmonicKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int i1, co
 
 namespace LAMMPS_NS {
 template class ImproperHarmonicKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class ImproperHarmonicKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/kissfft_kokkos.cpp b/src/KOKKOS/kissfft_kokkos.cpp
index 5cfb3aa64c..ac8b1ef9cc 100644
--- a/src/KOKKOS/kissfft_kokkos.cpp
+++ b/src/KOKKOS/kissfft_kokkos.cpp
@@ -14,7 +14,7 @@
 
 namespace LAMMPS_NS {
 template class KissFFTKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class KissFFTKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index f54df5cb76..a19b53a75b 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -100,8 +100,8 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
     } else if (strcmp(arg[iarg],"g") == 0 ||
                strcmp(arg[iarg],"gpus") == 0) {
-#ifndef KOKKOS_ENABLE_CUDA
-      error->all(FLERR,"GPUs are requested but Kokkos has not been compiled for CUDA");
+#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_HIP)
+      error->all(FLERR,"GPUs are requested but Kokkos has not been compiled for CUDA or HIP");
 #endif
       if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args");
       ngpus = atoi(arg[iarg+1]);
@@ -164,9 +164,9 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     if (logfile) fprintf(logfile,"  will use up to %d GPU(s) per node\n",ngpus);
   }
 
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
   if (ngpus <= 0)
-    error->all(FLERR,"Kokkos has been compiled for CUDA but no GPUs are requested");
+    error->all(FLERR,"Kokkos has been compiled for CUDA or HIP but no GPUs are requested");
 #endif
 
 #ifndef KOKKOS_ENABLE_SERIAL
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index 3bd8ac3f1e..54488f790d 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -29,6 +29,10 @@ enum{FULL=1u,HALFTHREAD=2u,HALF=4u};
 #define ISFINITE(x) std::isfinite(x)
 #endif
 
+#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP)
+#define LMP_KOKKOS_GPU
+#endif
+
 #define MAX_TYPES_STACKPARAMS 12
 #define NeighClusterSize 8
 
@@ -186,6 +190,7 @@ template<>
 struct ExecutionSpaceFromDevice<LMPHostType> {
   static const LAMMPS_NS::ExecutionSpace space = LAMMPS_NS::Host;
 };
+
 #ifdef KOKKOS_ENABLE_CUDA
 template<>
 struct ExecutionSpaceFromDevice<Kokkos::Cuda> {
@@ -193,6 +198,13 @@ struct ExecutionSpaceFromDevice<Kokkos::Cuda> {
 };
 #endif
 
+#if defined(KOKKOS_ENABLE_HIP)
+template<>
+struct ExecutionSpaceFromDevice<Kokkos::Experimental::HIP> {
+  static const LAMMPS_NS::ExecutionSpace space = LAMMPS_NS::Device;
+};
+#endif
+
 
 // Determine memory traits for force array
 // Do atomic trait when running HALFTHREAD neighbor list style
@@ -221,6 +233,13 @@ struct AtomicDup<HALFTHREAD,Kokkos::Cuda> {
 };
 #endif
 
+#if defined(KOKKOS_ENABLE_HIP)
+template<>
+struct AtomicDup<HALFTHREAD,Kokkos::Experimental::HIP> {
+  enum {value = Kokkos::Experimental::ScatterAtomic};
+};
+#endif
+
 #ifdef LMP_KOKKOS_USE_ATOMICS
 
 #ifdef KOKKOS_ENABLE_OPENMP
@@ -753,7 +772,7 @@ typedef tdual_neighbors_2d::t_dev_const_randomread t_neighbors_2d_randomread;
 
 };
 
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template <>
 struct ArrayTypes<LMPHostType> {
 
@@ -1087,7 +1106,7 @@ typedef SNAComplex<SNAreal> SNAcomplex;
 #define ISFINITE(x) std::isfinite(x)
 #endif
 
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 #define LAMMPS_LAMBDA [=] __device__
 #else
 #define LAMMPS_LAMBDA [=]
diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp
index 5fc3a89732..9b41dc1bff 100644
--- a/src/KOKKOS/nbin_kokkos.cpp
+++ b/src/KOKKOS/nbin_kokkos.cpp
@@ -147,7 +147,7 @@ void NBinKokkos<DeviceType>::binatomsItem(const int &i) const
 
 namespace LAMMPS_NS {
 template class NBinKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class NBinKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp
index 0e46f7fc61..2d9411e707 100644
--- a/src/KOKKOS/nbin_ssa_kokkos.cpp
+++ b/src/KOKKOS/nbin_ssa_kokkos.cpp
@@ -298,7 +298,7 @@ void NBinSSAKokkos<DeviceType>::sortBin(
 
 namespace LAMMPS_NS {
 template class NBinSSAKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class NBinSSAKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp
index 34858ff1e1..b815a084fb 100644
--- a/src/KOKKOS/neigh_bond_kokkos.cpp
+++ b/src/KOKKOS/neigh_bond_kokkos.cpp
@@ -1305,7 +1305,7 @@ void NeighBondKokkos<DeviceType>::update_domain_variables()
 
 namespace LAMMPS_NS {
 template class NeighBondKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class NeighBondKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp
index afaf0dd1b8..ab0cec15aa 100644
--- a/src/KOKKOS/neigh_list_kokkos.cpp
+++ b/src/KOKKOS/neigh_list_kokkos.cpp
@@ -52,7 +52,7 @@ void NeighListKokkos<DeviceType>::grow(int nmax)
 
 namespace LAMMPS_NS {
 template class NeighListKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class NeighListKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp
index 016d68400f..98f4b29c1c 100644
--- a/src/KOKKOS/npair_copy_kokkos.cpp
+++ b/src/KOKKOS/npair_copy_kokkos.cpp
@@ -122,7 +122,7 @@ void NPairCopyKokkos<DeviceType>::copy_to_cpu(NeighList *list)
 
 namespace LAMMPS_NS {
 template class NPairCopyKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class NPairCopyKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp
index 754a5ca010..b109010935 100644
--- a/src/KOKKOS/npair_halffull_kokkos.cpp
+++ b/src/KOKKOS/npair_halffull_kokkos.cpp
@@ -123,7 +123,7 @@ void NPairHalffullKokkos<DeviceType,NEWTON>::operator()(TagNPairHalffullCompute,
 namespace LAMMPS_NS {
 template class NPairHalffullKokkos<LMPDeviceType,0>;
 template class NPairHalffullKokkos<LMPDeviceType,1>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class NPairHalffullKokkos<LMPHostType,0>;
 template class NPairHalffullKokkos<LMPHostType,1>;
 #endif
diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index 0a2d05096c..66daccc981 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -1154,7 +1154,7 @@ template class NPairKokkos<LMPDeviceType,1,1,0,0>;
 template class NPairKokkos<LMPDeviceType,1,0,1,0>;
 template class NPairKokkos<LMPDeviceType,1,0,0,1>;
 template class NPairKokkos<LMPDeviceType,1,0,1,1>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class NPairKokkos<LMPHostType,0,0,0,0>;
 template class NPairKokkos<LMPHostType,0,1,0,0>;
 template class NPairKokkos<LMPHostType,1,0,0,0>;
diff --git a/src/KOKKOS/npair_skip_kokkos.cpp b/src/KOKKOS/npair_skip_kokkos.cpp
index bb393c9b95..13080a9580 100644
--- a/src/KOKKOS/npair_skip_kokkos.cpp
+++ b/src/KOKKOS/npair_skip_kokkos.cpp
@@ -147,7 +147,7 @@ void NPairSkipKokkos<DeviceType>::operator()(TagNPairSkipCountLocal, const int &
 
 namespace LAMMPS_NS {
 template class NPairSkipKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class NPairSkipKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp
index b6d03e1445..6f7342d77a 100644
--- a/src/KOKKOS/npair_ssa_kokkos.cpp
+++ b/src/KOKKOS/npair_ssa_kokkos.cpp
@@ -753,7 +753,7 @@ void NPairSSAKokkosExecute<DeviceType>::build_ghosts_onePhase(int workPhase) con
 
 namespace LAMMPS_NS {
 template class NPairSSAKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class NPairSSAKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
index 46c5ee82cb..a6af4708d5 100644
--- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
@@ -352,7 +352,7 @@ double PairBuckCoulCutKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairBuckCoulCutKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairBuckCoulCutKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
index 29aca38a77..cdf3b0a6c1 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
@@ -515,7 +515,7 @@ double PairBuckCoulLongKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairBuckCoulLongKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairBuckCoulLongKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp
index 04ebd6608b..71f63a9f92 100644
--- a/src/KOKKOS/pair_buck_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_kokkos.cpp
@@ -264,7 +264,7 @@ double PairBuckKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairBuckKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairBuckKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp
index 2e3f76463d..2047286181 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp
@@ -270,7 +270,7 @@ double PairCoulCutKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairCoulCutKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairCoulCutKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp
index a544a5fb8d..cddfc63b4d 100644
--- a/src/KOKKOS/pair_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp
@@ -313,7 +313,7 @@ double PairCoulDebyeKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairCoulDebyeKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairCoulDebyeKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
index 62e205d8fd..11ca10c7be 100644
--- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
@@ -414,7 +414,7 @@ int PairCoulDSFKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairCoulDSFKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairCoulDSFKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp
index c1f630a7a1..123763ea29 100644
--- a/src/KOKKOS/pair_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_long_kokkos.cpp
@@ -464,7 +464,7 @@ double PairCoulLongKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairCoulLongKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairCoulLongKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
index 907d088348..3bbb32a125 100644
--- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
@@ -416,7 +416,7 @@ int PairCoulWolfKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairCoulWolfKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairCoulWolfKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
index 61d2707888..f4dc0e867c 100644
--- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
@@ -788,7 +788,7 @@ int PairDPDfdtEnergyKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairDPDfdtEnergyKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairDPDfdtEnergyKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index bea1b28544..96a07628e8 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -1223,7 +1223,7 @@ void PairEAMAlloyKokkos<DeviceType>::file2array_alloy()
 
 namespace LAMMPS_NS {
 template class PairEAMAlloyKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairEAMAlloyKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index 978883ab58..4f3302b455 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -1233,7 +1233,7 @@ void PairEAMFSKokkos<DeviceType>::file2array_fs()
 
 namespace LAMMPS_NS {
 template class PairEAMFSKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairEAMFSKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index 99a0756610..f0ac646b6b 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -896,7 +896,7 @@ void PairEAMKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &
 
 namespace LAMMPS_NS {
 template class PairEAMKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairEAMKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
index 8c98e32d5b..a41ef0e6d1 100644
--- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
@@ -232,7 +232,7 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
      } else
        Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxZeroMixingWeights>(0,np_total),*this);
 
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
      Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairExp6rxgetMixingWeights>(0,np_total),*this);
 #else
      int errorFlag = 0;
@@ -277,7 +277,7 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   EV_FLOAT ev;
 
-#ifdef KOKKOS_ENABLE_CUDA  // Use atomics
+#ifdef LMP_KOKKOS_GPU  // Use atomics
 
   if (neighflag == HALF) {
     if (newton_pair) {
@@ -2654,7 +2654,7 @@ int PairExp6rxKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairExp6rxKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairExp6rxKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index bc5eb30845..07ef629e77 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -585,7 +585,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz_atom(EV_FLOAT &ev, int
 
 namespace LAMMPS_NS {
 template class PairGranHookeHistoryKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairGranHookeHistoryKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index 2934ddf621..06458948ef 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -720,7 +720,7 @@ int GetTeamSize(FunctorStyle& functor, int inum, int reduce_flag, int team_size,
     else
       team_size_max = Kokkos::TeamPolicy<>(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelForTag());
 
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
     if(team_size*vector_length > team_size_max)
       team_size = team_size_max/vector_length;
 #else
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
index 3996f49c29..c8c6e54a5f 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
@@ -520,7 +520,7 @@ double PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCharmmCoulCharmmImplicitKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJCharmmCoulCharmmImplicitKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
index 44ba78fa7d..62adc84ab0 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
@@ -522,7 +522,7 @@ double PairLJCharmmCoulCharmmKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCharmmCoulCharmmKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJCharmmCoulCharmmKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
index 35724c7061..4c122773d7 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
@@ -529,7 +529,7 @@ double PairLJCharmmCoulLongKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCharmmCoulLongKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJCharmmCoulLongKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
index b8c72d7b88..4317029ab9 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
@@ -355,7 +355,7 @@ double PairLJClass2CoulCutKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJClass2CoulCutKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJClass2CoulCutKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
index 1e01a275a4..51193bf692 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
@@ -510,7 +510,7 @@ double PairLJClass2CoulLongKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJClass2CoulLongKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJClass2CoulLongKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp
index 5bac4c8140..a0d2fba581 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp
@@ -282,7 +282,7 @@ double PairLJClass2Kokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJClass2Kokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJClass2Kokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
index e2b57e8df7..ebfb484836 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
@@ -347,7 +347,7 @@ double PairLJCutCoulCutKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCutCoulCutKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJCutCoulCutKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
index bc8369fd65..0e5b5999cd 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
@@ -376,7 +376,7 @@ double PairLJCutCoulDebyeKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCutCoulDebyeKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJCutCoulDebyeKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
index feb6a58136..8690859cd8 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
@@ -369,7 +369,7 @@ double PairLJCutCoulDSFKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCutCoulDSFKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJCutCoulDSFKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
index 595f018857..8cbfe03597 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
@@ -510,7 +510,7 @@ double PairLJCutCoulLongKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCutCoulLongKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJCutCoulLongKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index 5eb0a5b91a..8294d62f68 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -278,7 +278,7 @@ double PairLJCutKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJCutKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJCutKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp
index 0409eda401..93385b7c70 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp
@@ -287,7 +287,7 @@ double PairLJExpandKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJExpandKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJExpandKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
index de475fbc99..fa9ca453a8 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
@@ -509,7 +509,7 @@ double PairLJGromacsCoulGromacsKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJGromacsCoulGromacsKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJGromacsCoulGromacsKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
index fa2ab64ece..ed1e38a346 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
@@ -341,7 +341,7 @@ double PairLJGromacsKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJGromacsKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJGromacsKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
index 70d04385d0..8b228f2c01 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
@@ -317,7 +317,7 @@ double PairLJSDKKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairLJSDKKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairLJSDKKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp
index 16d4d8a0a3..ba6e9ba97d 100644
--- a/src/KOKKOS/pair_morse_kokkos.cpp
+++ b/src/KOKKOS/pair_morse_kokkos.cpp
@@ -295,7 +295,7 @@ double PairMorseKokkos<DeviceType>::init_one(int i, int j)
 
 namespace LAMMPS_NS {
 template class PairMorseKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairMorseKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
index edf8bb38ae..ca609f72b7 100644
--- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
@@ -987,7 +987,7 @@ void PairMultiLucyRXKokkos<DeviceType>::settings(int narg, char **arg)
 
 namespace LAMMPS_NS {
 template class PairMultiLucyRXKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairMultiLucyRXKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index 2fdaddcf8d..201167f992 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -3958,7 +3958,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxFindBondSpecies, const int
 }
 
 template class PairReaxCKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairReaxCKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_snap_kokkos.cpp b/src/KOKKOS/pair_snap_kokkos.cpp
index 76d6aa5462..baccd0476a 100644
--- a/src/KOKKOS/pair_snap_kokkos.cpp
+++ b/src/KOKKOS/pair_snap_kokkos.cpp
@@ -16,7 +16,7 @@
 
 namespace LAMMPS_NS {
 template class PairSNAPKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairSNAPKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index 35da0e8502..74bc26ef17 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -296,7 +296,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
       }
     } else { // GPU
 
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
       //PreUi
       {
         int vector_length = vector_length_default;
diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index 4ca75ebd2e..4b5e9eafe2 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -967,7 +967,7 @@ void PairSWKokkos<DeviceType>::ev_tally3_atom(EV_FLOAT &ev, const int &i,
 
 namespace LAMMPS_NS {
 template class PairSWKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairSWKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp
index b2aaaf1566..721deb84f3 100644
--- a/src/KOKKOS/pair_table_kokkos.cpp
+++ b/src/KOKKOS/pair_table_kokkos.cpp
@@ -530,7 +530,7 @@ void PairTableKokkos<DeviceType>::cleanup_copy() {
 
 namespace LAMMPS_NS {
 template class PairTableKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairTableKokkos<LMPHostType>;
 #endif
 
diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp
index 2b066d7633..0efef97eb5 100644
--- a/src/KOKKOS/pair_table_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_table_rx_kokkos.cpp
@@ -1297,7 +1297,7 @@ void PairTableRXKokkos<DeviceType>::cleanup_copy() {
 
 namespace LAMMPS_NS {
 template class PairTableRXKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairTableRXKokkos<LMPHostType>;
 #endif
 
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index 134431aa44..910e8da4f3 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -1282,7 +1282,7 @@ int PairTersoffKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairTersoffKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairTersoffKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index ceb1ed1383..d51983bfc8 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
@@ -1285,7 +1285,7 @@ int PairTersoffMODKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairTersoffMODKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairTersoffMODKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index c7a08772c8..9c8bb6e1a5 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -1381,7 +1381,7 @@ int PairTersoffZBLKokkos<DeviceType>::sbmask(const int& j) const {
 
 namespace LAMMPS_NS {
 template class PairTersoffZBLKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairTersoffZBLKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
index 1d46fe3cd2..47ffe64105 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.cpp
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -942,7 +942,7 @@ void PairVashishtaKokkos<DeviceType>::ev_tally3_atom(EV_FLOAT &ev, const int &i,
 
 namespace LAMMPS_NS {
 template class PairVashishtaKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairVashishtaKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp
index 5b641791d3..71236c807c 100644
--- a/src/KOKKOS/pair_yukawa_kokkos.cpp
+++ b/src/KOKKOS/pair_yukawa_kokkos.cpp
@@ -290,7 +290,7 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
 
 namespace LAMMPS_NS {
 template class PairYukawaKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairYukawaKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp
index 5e4ec398d9..8b583a75f7 100644
--- a/src/KOKKOS/pair_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_zbl_kokkos.cpp
@@ -423,7 +423,7 @@ void PairZBLKokkos<DeviceType>::cleanup_copy() {
 
 namespace LAMMPS_NS {
 template class PairZBLKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PairZBLKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index 8a87773816..743f2daec9 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -1627,7 +1627,7 @@ void PPPMKokkos<DeviceType>::make_rho()
 
   nlocal = atomKK->nlocal;
 
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_make_rho_atomic>(0,nlocal),*this);
   copymode = 0;
@@ -3051,7 +3051,7 @@ double PPPMKokkos<DeviceType>::memory_usage()
 
 namespace LAMMPS_NS {
 template class PPPMKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class PPPMKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h
index 847a2f807f..56cd6f5140 100644
--- a/src/KOKKOS/pppm_kokkos.h
+++ b/src/KOKKOS/pppm_kokkos.h
@@ -31,7 +31,7 @@ KSpaceStyle(pppm/kk/host,PPPMKokkos<LMPHostType>)
 
 // fix up FFT defines for KOKKOS with CUDA
 
-#if defined(KOKKOS_ENABLE_CUDA)
+#ifdef KOKKOS_ENABLE_CUDA
 # if defined(FFT_FFTW)
 #  undef FFT_FFTW
 # endif
diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h
index c1461c5216..9124d8e9e7 100644
--- a/src/KOKKOS/rand_pool_wrap_kokkos.h
+++ b/src/KOKKOS/rand_pool_wrap_kokkos.h
@@ -50,7 +50,7 @@ class RandPoolWrap : protected Pointers {
   KOKKOS_INLINE_FUNCTION
   RandWrap get_state() const
   {
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
     error->all(FLERR,"Cannot use Marsaglia RNG with GPUs");
 #endif
 
diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp
index b28230290e..da3122bd34 100644
--- a/src/KOKKOS/region_block_kokkos.cpp
+++ b/src/KOKKOS/region_block_kokkos.cpp
@@ -163,7 +163,7 @@ void RegBlockKokkos<DeviceType>::rotate(double &x, double &y, double &z, double
 
 namespace LAMMPS_NS {
 template class RegBlockKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class RegBlockKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp
index 604b438a89..2894009887 100644
--- a/src/KOKKOS/remap_kokkos.cpp
+++ b/src/KOKKOS/remap_kokkos.cpp
@@ -529,7 +529,7 @@ void RemapKokkos<DeviceType>::remap_3d_destroy_plan_kokkos(struct remap_plan_3d_
 
 namespace LAMMPS_NS {
 template class RemapKokkos<LMPDeviceType>;
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
 template class RemapKokkos<LMPHostType>;
 #endif
 }
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index b017751c60..93d8347c5e 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -237,7 +237,7 @@ void SNAKokkos<DeviceType>::grow_rij(int newnatom, int newnmax)
   element = t_sna_2i("sna:rcutij",natom,nmax);
   dedr = t_sna_3d("sna:dedr",natom,nmax,3);
 
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
   if (std::is_same<DeviceType,Kokkos::Cuda>::value) {
     // dummy allocation
     ulisttot = t_sna_3c_ll("sna:ulisttot",1,1,1);
@@ -269,7 +269,7 @@ void SNAKokkos<DeviceType>::grow_rij(int newnatom, int newnmax)
     ylist_pack_im = t_sna_4d_ll("sna:ylist_pack_im",1,1,1,1);
     dulist = t_sna_4c3_ll("sna:dulist",idxu_max,natom,nmax);
 
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
   }
 #endif
 }
@@ -2029,7 +2029,7 @@ double SNAKokkos<DeviceType>::memory_usage()
   bytes += jdimpq*jdimpq * sizeof(double);               // pqarray
   bytes += idxcg_max * sizeof(double);                   // cglist
 
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
   if (std::is_same<DeviceType,Kokkos::Cuda>::value) {
     int natom_pad = ((natom + 32 - 1) / 32) * 32; // for AoSoA layouts
 
@@ -2055,7 +2055,7 @@ double SNAKokkos<DeviceType>::memory_usage()
     bytes += natom * idxu_max * nelements * sizeof(double) * 2;      // ylist
 
     bytes += natom * nmax * idxu_max * 3 * sizeof(double) * 2;       // dulist
-#ifdef KOKKOS_ENABLE_CUDA
+#ifdef LMP_KOKKOS_GPU
   }
 #endif
 

From 63cbbf96059e877ecd2de3f6446f33e14d5fdc6a Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 4 Aug 2020 13:17:57 -0400
Subject: [PATCH 064/122] Upgrade embedded fmt library to v7.0.2

---
 src/fmt/chrono.h      |  128 +--
 src/fmt/color.h       |   72 +-
 src/fmt/compile.h     |  292 ++++--
 src/fmt/core.h        |  980 ++++++++++--------
 src/fmt/format-inl.h  |  178 ++--
 src/fmt/format.h      | 2276 +++++++++++++++++++++--------------------
 src/fmt/locale.h      |   32 +-
 src/fmt/os.h          |   70 +-
 src/fmt/ostream.h     |   21 +-
 src/fmt/printf.h      |  147 +--
 src/fmt/ranges.h      |   71 +-
 src/fmtlib_format.cpp |  165 +--
 src/fmtlib_os.cpp     |   25 +-
 13 files changed, 2357 insertions(+), 2100 deletions(-)

diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h
index 421d464ad8..e70b8053a6 100644
--- a/src/fmt/chrono.h
+++ b/src/fmt/chrono.h
@@ -48,7 +48,7 @@ FMT_CONSTEXPR To lossless_integral_conversion(const From from, int& ec) {
     // From fits in To without any problem.
   } else {
     // From does not always fit in To, resort to a dynamic check.
-    if (from < T::min() || from > T::max()) {
+    if (from < (T::min)() || from > (T::max)()) {
       // outside range.
       ec = 1;
       return {};
@@ -74,7 +74,7 @@ FMT_CONSTEXPR To lossless_integral_conversion(const From from, int& ec) {
 
   if (F::is_signed && !T::is_signed) {
     // From may be negative, not allowed!
-    if (fmt::internal::is_negative(from)) {
+    if (fmt::detail::is_negative(from)) {
       ec = 1;
       return {};
     }
@@ -84,7 +84,7 @@ FMT_CONSTEXPR To lossless_integral_conversion(const From from, int& ec) {
       // yes, From always fits in To.
     } else {
       // from may not fit in To, we have to do a dynamic check
-      if (from > static_cast<From>(T::max())) {
+      if (from > static_cast<From>((T::max)())) {
         ec = 1;
         return {};
       }
@@ -97,7 +97,7 @@ FMT_CONSTEXPR To lossless_integral_conversion(const From from, int& ec) {
       // yes, From always fits in To.
     } else {
       // from may not fit in To, we have to do a dynamic check
-      if (from > static_cast<From>(T::max())) {
+      if (from > static_cast<From>((T::max)())) {
         // outside range.
         ec = 1;
         return {};
@@ -141,7 +141,7 @@ FMT_CONSTEXPR To safe_float_conversion(const From from, int& ec) {
 
   // catch the only happy case
   if (std::isfinite(from)) {
-    if (from >= T::lowest() && from <= T::max()) {
+    if (from >= T::lowest() && from <= (T::max)()) {
       return static_cast<To>(from);
     }
     // not within range.
@@ -195,12 +195,13 @@ To safe_duration_cast(std::chrono::duration<FromRep, FromPeriod> from,
   }
   // multiply with Factor::num without overflow or underflow
   if (Factor::num != 1) {
-    const auto max1 = internal::max_value<IntermediateRep>() / Factor::num;
+    const auto max1 = detail::max_value<IntermediateRep>() / Factor::num;
     if (count > max1) {
       ec = 1;
       return {};
     }
-    const auto min1 = std::numeric_limits<IntermediateRep>::min() / Factor::num;
+    const auto min1 =
+        (std::numeric_limits<IntermediateRep>::min)() / Factor::num;
     if (count < min1) {
       ec = 1;
       return {};
@@ -269,7 +270,7 @@ To safe_duration_cast(std::chrono::duration<FromRep, FromPeriod> from,
 
   // multiply with Factor::num without overflow or underflow
   if (Factor::num != 1) {
-    constexpr auto max1 = internal::max_value<IntermediateRep>() /
+    constexpr auto max1 = detail::max_value<IntermediateRep>() /
                           static_cast<IntermediateRep>(Factor::num);
     if (count > max1) {
       ec = 1;
@@ -306,12 +307,12 @@ To safe_duration_cast(std::chrono::duration<FromRep, FromPeriod> from,
 // Usage: f FMT_NOMACRO()
 #define FMT_NOMACRO
 
-namespace internal {
+namespace detail {
 inline null<> localtime_r FMT_NOMACRO(...) { return null<>(); }
 inline null<> localtime_s(...) { return null<>(); }
 inline null<> gmtime_r(...) { return null<>(); }
 inline null<> gmtime_s(...) { return null<>(); }
-}  // namespace internal
+}  // namespace detail
 
 // Thread-safe replacement for std::localtime
 inline std::tm localtime(std::time_t time) {
@@ -322,22 +323,22 @@ inline std::tm localtime(std::time_t time) {
     dispatcher(std::time_t t) : time_(t) {}
 
     bool run() {
-      using namespace fmt::internal;
+      using namespace fmt::detail;
       return handle(localtime_r(&time_, &tm_));
     }
 
     bool handle(std::tm* tm) { return tm != nullptr; }
 
-    bool handle(internal::null<>) {
-      using namespace fmt::internal;
+    bool handle(detail::null<>) {
+      using namespace fmt::detail;
       return fallback(localtime_s(&tm_, &time_));
     }
 
     bool fallback(int res) { return res == 0; }
 
 #if !FMT_MSC_VER
-    bool fallback(internal::null<>) {
-      using namespace fmt::internal;
+    bool fallback(detail::null<>) {
+      using namespace fmt::detail;
       std::tm* tm = std::localtime(&time_);
       if (tm) tm_ = *tm;
       return tm != nullptr;
@@ -359,21 +360,21 @@ inline std::tm gmtime(std::time_t time) {
     dispatcher(std::time_t t) : time_(t) {}
 
     bool run() {
-      using namespace fmt::internal;
+      using namespace fmt::detail;
       return handle(gmtime_r(&time_, &tm_));
     }
 
     bool handle(std::tm* tm) { return tm != nullptr; }
 
-    bool handle(internal::null<>) {
-      using namespace fmt::internal;
+    bool handle(detail::null<>) {
+      using namespace fmt::detail;
       return fallback(gmtime_s(&tm_, &time_));
     }
 
     bool fallback(int res) { return res == 0; }
 
 #if !FMT_MSC_VER
-    bool fallback(internal::null<>) {
+    bool fallback(detail::null<>) {
       std::tm* tm = std::gmtime(&time_);
       if (tm) tm_ = *tm;
       return tm != nullptr;
@@ -386,17 +387,17 @@ inline std::tm gmtime(std::time_t time) {
   return gt.tm_;
 }
 
-namespace internal {
-inline std::size_t strftime(char* str, std::size_t count, const char* format,
-                            const std::tm* time) {
+namespace detail {
+inline size_t strftime(char* str, size_t count, const char* format,
+                       const std::tm* time) {
   return std::strftime(str, count, format, time);
 }
 
-inline std::size_t strftime(wchar_t* str, std::size_t count,
-                            const wchar_t* format, const std::tm* time) {
+inline size_t strftime(wchar_t* str, size_t count, const wchar_t* format,
+                       const std::tm* time) {
   return std::wcsftime(str, count, format, time);
 }
-}  // namespace internal
+}  // namespace detail
 
 template <typename Char> struct formatter<std::tm, Char> {
   template <typename ParseContext>
@@ -405,7 +406,7 @@ template <typename Char> struct formatter<std::tm, Char> {
     if (it != ctx.end() && *it == ':') ++it;
     auto end = it;
     while (end != ctx.end() && *end != '}') ++end;
-    tm_format.reserve(internal::to_unsigned(end - it + 1));
+    tm_format.reserve(detail::to_unsigned(end - it + 1));
     tm_format.append(it, end);
     tm_format.push_back('\0');
     return end;
@@ -414,11 +415,10 @@ template <typename Char> struct formatter<std::tm, Char> {
   template <typename FormatContext>
   auto format(const std::tm& tm, FormatContext& ctx) -> decltype(ctx.out()) {
     basic_memory_buffer<Char> buf;
-    std::size_t start = buf.size();
+    size_t start = buf.size();
     for (;;) {
-      std::size_t size = buf.capacity() - start;
-      std::size_t count =
-          internal::strftime(&buf[start], size, &tm_format[0], &tm);
+      size_t size = buf.capacity() - start;
+      size_t count = detail::strftime(&buf[start], size, &tm_format[0], &tm);
       if (count != 0) {
         buf.resize(start + count);
         break;
@@ -430,7 +430,7 @@ template <typename Char> struct formatter<std::tm, Char> {
         // https://github.com/fmtlib/fmt/issues/367
         break;
       }
-      const std::size_t MIN_GROWTH = 10;
+      const size_t MIN_GROWTH = 10;
       buf.reserve(buf.capacity() + (size > MIN_GROWTH ? size : MIN_GROWTH));
     }
     return std::copy(buf.begin(), buf.end(), ctx.out());
@@ -439,7 +439,7 @@ template <typename Char> struct formatter<std::tm, Char> {
   basic_memory_buffer<Char> tm_format;
 };
 
-namespace internal {
+namespace detail {
 template <typename Period> FMT_CONSTEXPR const char* get_units() {
   return nullptr;
 }
@@ -768,19 +768,25 @@ OutputIt format_duration_value(OutputIt out, Rep val, int precision) {
   return format_to(out, std::is_floating_point<Rep>::value ? fp_f : format,
                    val);
 }
+template <typename Char, typename OutputIt>
+OutputIt copy_unit(string_view unit, OutputIt out, Char) {
+  return std::copy(unit.begin(), unit.end(), out);
+}
+
+template <typename OutputIt>
+OutputIt copy_unit(string_view unit, OutputIt out, wchar_t) {
+  // This works when wchar_t is UTF-32 because units only contain characters
+  // that have the same representation in UTF-16 and UTF-32.
+  utf8_to_utf16 u(unit);
+  return std::copy(u.c_str(), u.c_str() + u.size(), out);
+}
 
 template <typename Char, typename Period, typename OutputIt>
 OutputIt format_duration_unit(OutputIt out) {
-  if (const char* unit = get_units<Period>()) {
-    string_view s(unit);
-    if (const_check(std::is_same<Char, wchar_t>())) {
-      utf8_to_utf16 u(s);
-      return std::copy(u.c_str(), u.c_str() + u.size(), out);
-    }
-    return std::copy(s.begin(), s.end(), out);
-  }
+  if (const char* unit = get_units<Period>())
+    return copy_unit(string_view(unit), out, Char());
   const Char num_f[] = {'[', '{', '}', ']', 's', 0};
-  if (Period::den == 1) return format_to(out, num_f, Period::num);
+  if (const_check(Period::den == 1)) return format_to(out, num_f, Period::num);
   const Char num_def_f[] = {'[', '{', '}', '/', '{', '}', ']', 's', 0};
   return format_to(out, num_def_f, Period::num, Period::den);
 }
@@ -874,9 +880,9 @@ struct chrono_formatter {
     if (isnan(value)) return write_nan();
     uint32_or_64_or_128_t<int> n =
         to_unsigned(to_nonnegative_int(value, max_value<int>()));
-    int num_digits = internal::count_digits(n);
+    int num_digits = detail::count_digits(n);
     if (width > num_digits) out = std::fill_n(out, width - num_digits, '0');
-    out = format_decimal<char_type>(out, n, num_digits);
+    out = format_decimal<char_type>(out, n, num_digits).end;
   }
 
   void write_nan() { std::copy_n("nan", 3, out); }
@@ -1004,14 +1010,14 @@ struct chrono_formatter {
     out = format_duration_unit<char_type, Period>(out);
   }
 };
-}  // namespace internal
+}  // namespace detail
 
 template <typename Rep, typename Period, typename Char>
 struct formatter<std::chrono::duration<Rep, Period>, Char> {
  private:
   basic_format_specs<Char> specs;
   int precision;
-  using arg_ref_type = internal::arg_ref<Char>;
+  using arg_ref_type = detail::arg_ref<Char>;
   arg_ref_type width_ref;
   arg_ref_type precision_ref;
   mutable basic_string_view<Char> format_str;
@@ -1032,7 +1038,7 @@ struct formatter<std::chrono::duration<Rep, Period>, Char> {
       return arg_ref_type(arg_id);
     }
 
-    FMT_CONSTEXPR arg_ref_type make_arg_ref(internal::auto_id) {
+    FMT_CONSTEXPR arg_ref_type make_arg_ref(detail::auto_id) {
       return arg_ref_type(context.next_arg_id());
     }
 
@@ -1062,17 +1068,17 @@ struct formatter<std::chrono::duration<Rep, Period>, Char> {
     auto begin = ctx.begin(), end = ctx.end();
     if (begin == end || *begin == '}') return {begin, begin};
     spec_handler handler{*this, ctx, format_str};
-    begin = internal::parse_align(begin, end, handler);
+    begin = detail::parse_align(begin, end, handler);
     if (begin == end) return {begin, begin};
-    begin = internal::parse_width(begin, end, handler);
+    begin = detail::parse_width(begin, end, handler);
     if (begin == end) return {begin, begin};
     if (*begin == '.') {
       if (std::is_floating_point<Rep>::value)
-        begin = internal::parse_precision(begin, end, handler);
+        begin = detail::parse_precision(begin, end, handler);
       else
         handler.on_error("precision not allowed for this argument type");
     }
-    end = parse_chrono_format(begin, end, internal::chrono_format_checker());
+    end = parse_chrono_format(begin, end, detail::chrono_format_checker());
     return {begin, end};
   }
 
@@ -1083,7 +1089,7 @@ struct formatter<std::chrono::duration<Rep, Period>, Char> {
       -> decltype(ctx.begin()) {
     auto range = do_parse(ctx);
     format_str = basic_string_view<Char>(
-        &*range.begin, internal::to_unsigned(range.end - range.begin));
+        &*range.begin, detail::to_unsigned(range.end - range.begin));
     return range.end;
   }
 
@@ -1094,23 +1100,21 @@ struct formatter<std::chrono::duration<Rep, Period>, Char> {
     // is not specified.
     basic_memory_buffer<Char> buf;
     auto out = std::back_inserter(buf);
-    using range = internal::output_range<decltype(ctx.out()), Char>;
-    internal::basic_writer<range> w(range(ctx.out()));
-    internal::handle_dynamic_spec<internal::width_checker>(specs.width,
-                                                           width_ref, ctx);
-    internal::handle_dynamic_spec<internal::precision_checker>(
-        precision, precision_ref, ctx);
+    detail::handle_dynamic_spec<detail::width_checker>(specs.width, width_ref,
+                                                       ctx);
+    detail::handle_dynamic_spec<detail::precision_checker>(precision,
+                                                           precision_ref, ctx);
     if (begin == end || *begin == '}') {
-      out = internal::format_duration_value<Char>(out, d.count(), precision);
-      internal::format_duration_unit<Char, Period>(out);
+      out = detail::format_duration_value<Char>(out, d.count(), precision);
+      detail::format_duration_unit<Char, Period>(out);
     } else {
-      internal::chrono_formatter<FormatContext, decltype(out), Rep, Period> f(
+      detail::chrono_formatter<FormatContext, decltype(out), Rep, Period> f(
           ctx, out, d);
       f.precision = precision;
       parse_chrono_format(begin, end, f);
     }
-    w.write(buf.data(), buf.size(), specs);
-    return w.out();
+    return detail::write(
+        ctx.out(), basic_string_view<Char>(buf.data(), buf.size()), specs);
   }
 };
 
diff --git a/src/fmt/color.h b/src/fmt/color.h
index 96d9ab6b43..b65f892afc 100644
--- a/src/fmt/color.h
+++ b/src/fmt/color.h
@@ -198,7 +198,7 @@ struct rgb {
   uint8_t b;
 };
 
-namespace internal {
+namespace detail {
 
 // color is a struct of either a rgb color or a terminal color.
 struct color_type {
@@ -221,7 +221,7 @@ struct color_type {
     uint32_t rgb_color;
   } value;
 };
-}  // namespace internal
+}  // namespace detail
 
 // Experimental text formatting support.
 class text_style {
@@ -298,11 +298,11 @@ class text_style {
   FMT_CONSTEXPR bool has_emphasis() const FMT_NOEXCEPT {
     return static_cast<uint8_t>(ems) != 0;
   }
-  FMT_CONSTEXPR internal::color_type get_foreground() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR detail::color_type get_foreground() const FMT_NOEXCEPT {
     FMT_ASSERT(has_foreground(), "no foreground specified for this style");
     return foreground_color;
   }
-  FMT_CONSTEXPR internal::color_type get_background() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR detail::color_type get_background() const FMT_NOEXCEPT {
     FMT_ASSERT(has_background(), "no background specified for this style");
     return background_color;
   }
@@ -313,7 +313,7 @@ class text_style {
 
  private:
   FMT_CONSTEXPR text_style(bool is_foreground,
-                           internal::color_type text_color) FMT_NOEXCEPT
+                           detail::color_type text_color) FMT_NOEXCEPT
       : set_foreground_color(),
         set_background_color(),
         ems() {
@@ -326,23 +326,23 @@ class text_style {
     }
   }
 
-  friend FMT_CONSTEXPR_DECL text_style fg(internal::color_type foreground)
+  friend FMT_CONSTEXPR_DECL text_style fg(detail::color_type foreground)
       FMT_NOEXCEPT;
-  friend FMT_CONSTEXPR_DECL text_style bg(internal::color_type background)
+  friend FMT_CONSTEXPR_DECL text_style bg(detail::color_type background)
       FMT_NOEXCEPT;
 
-  internal::color_type foreground_color;
-  internal::color_type background_color;
+  detail::color_type foreground_color;
+  detail::color_type background_color;
   bool set_foreground_color;
   bool set_background_color;
   emphasis ems;
 };
 
-FMT_CONSTEXPR text_style fg(internal::color_type foreground) FMT_NOEXCEPT {
+FMT_CONSTEXPR text_style fg(detail::color_type foreground) FMT_NOEXCEPT {
   return text_style(/*is_foreground=*/true, foreground);
 }
 
-FMT_CONSTEXPR text_style bg(internal::color_type background) FMT_NOEXCEPT {
+FMT_CONSTEXPR text_style bg(detail::color_type background) FMT_NOEXCEPT {
   return text_style(/*is_foreground=*/false, background);
 }
 
@@ -350,21 +350,21 @@ FMT_CONSTEXPR text_style operator|(emphasis lhs, emphasis rhs) FMT_NOEXCEPT {
   return text_style(lhs) | rhs;
 }
 
-namespace internal {
+namespace detail {
 
 template <typename Char> struct ansi_color_escape {
-  FMT_CONSTEXPR ansi_color_escape(internal::color_type text_color,
+  FMT_CONSTEXPR ansi_color_escape(detail::color_type text_color,
                                   const char* esc) FMT_NOEXCEPT {
     // If we have a terminal color, we need to output another escape code
     // sequence.
     if (!text_color.is_rgb) {
-      bool is_background = esc == internal::data::background_color;
+      bool is_background = esc == detail::data::background_color;
       uint32_t value = text_color.value.term_color;
       // Background ASCII codes are the same as the foreground ones but with
       // 10 more.
       if (is_background) value += 10u;
 
-      std::size_t index = 0;
+      size_t index = 0;
       buffer[index++] = static_cast<Char>('\x1b');
       buffer[index++] = static_cast<Char>('[');
 
@@ -398,7 +398,7 @@ template <typename Char> struct ansi_color_escape {
     if (em_bits & static_cast<uint8_t>(emphasis::strikethrough))
       em_codes[3] = 9;
 
-    std::size_t index = 0;
+    size_t index = 0;
     for (int i = 0; i < 4; ++i) {
       if (!em_codes[i]) continue;
       buffer[index++] = static_cast<Char>('\x1b');
@@ -429,14 +429,14 @@ template <typename Char> struct ansi_color_escape {
 
 template <typename Char>
 FMT_CONSTEXPR ansi_color_escape<Char> make_foreground_color(
-    internal::color_type foreground) FMT_NOEXCEPT {
-  return ansi_color_escape<Char>(foreground, internal::data::foreground_color);
+    detail::color_type foreground) FMT_NOEXCEPT {
+  return ansi_color_escape<Char>(foreground, detail::data::foreground_color);
 }
 
 template <typename Char>
 FMT_CONSTEXPR ansi_color_escape<Char> make_background_color(
-    internal::color_type background) FMT_NOEXCEPT {
-  return ansi_color_escape<Char>(background, internal::data::background_color);
+    detail::color_type background) FMT_NOEXCEPT {
+  return ansi_color_escape<Char>(background, detail::data::background_color);
 }
 
 template <typename Char>
@@ -455,11 +455,11 @@ inline void fputs<wchar_t>(const wchar_t* chars, FILE* stream) FMT_NOEXCEPT {
 }
 
 template <typename Char> inline void reset_color(FILE* stream) FMT_NOEXCEPT {
-  fputs(internal::data::reset_color, stream);
+  fputs(detail::data::reset_color, stream);
 }
 
 template <> inline void reset_color<wchar_t>(FILE* stream) FMT_NOEXCEPT {
-  fputs(internal::data::wreset_color, stream);
+  fputs(detail::data::wreset_color, stream);
 }
 
 template <typename Char>
@@ -476,33 +476,31 @@ void vformat_to(basic_memory_buffer<Char>& buf, const text_style& ts,
   bool has_style = false;
   if (ts.has_emphasis()) {
     has_style = true;
-    auto emphasis = internal::make_emphasis<Char>(ts.get_emphasis());
+    auto emphasis = detail::make_emphasis<Char>(ts.get_emphasis());
     buf.append(emphasis.begin(), emphasis.end());
   }
   if (ts.has_foreground()) {
     has_style = true;
-    auto foreground =
-        internal::make_foreground_color<Char>(ts.get_foreground());
+    auto foreground = detail::make_foreground_color<Char>(ts.get_foreground());
     buf.append(foreground.begin(), foreground.end());
   }
   if (ts.has_background()) {
     has_style = true;
-    auto background =
-        internal::make_background_color<Char>(ts.get_background());
+    auto background = detail::make_background_color<Char>(ts.get_background());
     buf.append(background.begin(), background.end());
   }
-  internal::vformat_to(buf, format_str, args);
-  if (has_style) internal::reset_color<Char>(buf);
+  detail::vformat_to(buf, format_str, args);
+  if (has_style) detail::reset_color<Char>(buf);
 }
-}  // namespace internal
+}  // namespace detail
 
 template <typename S, typename Char = char_t<S>>
 void vprint(std::FILE* f, const text_style& ts, const S& format,
             basic_format_args<buffer_context<Char>> args) {
   basic_memory_buffer<Char> buf;
-  internal::vformat_to(buf, ts, to_string_view(format), args);
+  detail::vformat_to(buf, ts, to_string_view(format), args);
   buf.push_back(Char(0));
-  internal::fputs(buf.data(), f);
+  detail::fputs(buf.data(), f);
 }
 
 /**
@@ -513,10 +511,10 @@ void vprint(std::FILE* f, const text_style& ts, const S& format,
                "Elapsed time: {0:.2f} seconds", 1.23);
  */
 template <typename S, typename... Args,
-          FMT_ENABLE_IF(internal::is_string<S>::value)>
+          FMT_ENABLE_IF(detail::is_string<S>::value)>
 void print(std::FILE* f, const text_style& ts, const S& format_str,
            const Args&... args) {
-  internal::check_format_string<Args...>(format_str);
+  detail::check_format_string<Args...>(format_str);
   using context = buffer_context<char_t<S>>;
   format_arg_store<context, Args...> as{args...};
   vprint(f, ts, format_str, basic_format_args<context>(as));
@@ -530,7 +528,7 @@ void print(std::FILE* f, const text_style& ts, const S& format_str,
                "Elapsed time: {0:.2f} seconds", 1.23);
  */
 template <typename S, typename... Args,
-          FMT_ENABLE_IF(internal::is_string<S>::value)>
+          FMT_ENABLE_IF(detail::is_string<S>::value)>
 void print(const text_style& ts, const S& format_str, const Args&... args) {
   return print(stdout, ts, format_str, args...);
 }
@@ -540,7 +538,7 @@ inline std::basic_string<Char> vformat(
     const text_style& ts, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buf;
-  internal::vformat_to(buf, ts, to_string_view(format_str), args);
+  detail::vformat_to(buf, ts, to_string_view(format_str), args);
   return fmt::to_string(buf);
 }
 
@@ -560,7 +558,7 @@ template <typename S, typename... Args, typename Char = char_t<S>>
 inline std::basic_string<Char> format(const text_style& ts, const S& format_str,
                                       const Args&... args) {
   return vformat(ts, to_string_view(format_str),
-                 internal::make_args_checked<Args...>(format_str, args...));
+                 detail::make_args_checked<Args...>(format_str, args...));
 }
 
 FMT_END_NAMESPACE
diff --git a/src/fmt/compile.h b/src/fmt/compile.h
index e4b12f349e..d7e6449ebb 100644
--- a/src/fmt/compile.h
+++ b/src/fmt/compile.h
@@ -13,7 +13,33 @@
 #include "format.h"
 
 FMT_BEGIN_NAMESPACE
-namespace internal {
+namespace detail {
+
+// A compile-time string which is compiled into fast formatting code.
+class compiled_string {};
+
+template <typename S>
+struct is_compiled_string : std::is_base_of<compiled_string, S> {};
+
+/**
+  \rst
+  Converts a string literal *s* into a format string that will be parsed at
+  compile time and converted into efficient formatting code. Requires C++17
+  ``constexpr if`` compiler support.
+
+  **Example**::
+
+    // Converts 42 into std::string using the most efficient method and no
+    // runtime format string processing.
+    std::string s = fmt::format(FMT_COMPILE("{}"), 42);
+  \endrst
+ */
+#define FMT_COMPILE(s) FMT_STRING_IMPL(s, fmt::detail::compiled_string)
+
+template <typename T, typename... Tail>
+const T& first(const T& value, const Tail&...) {
+  return value;
+}
 
 // Part of a compiled format string. It can be either literal text or a
 // replacement field.
@@ -62,13 +88,15 @@ template <typename Char> struct part_counter {
     if (begin != end) ++num_parts;
   }
 
-  FMT_CONSTEXPR void on_arg_id() { ++num_parts; }
-  FMT_CONSTEXPR void on_arg_id(int) { ++num_parts; }
-  FMT_CONSTEXPR void on_arg_id(basic_string_view<Char>) { ++num_parts; }
+  FMT_CONSTEXPR int on_arg_id() { return ++num_parts, 0; }
+  FMT_CONSTEXPR int on_arg_id(int) { return ++num_parts, 0; }
+  FMT_CONSTEXPR int on_arg_id(basic_string_view<Char>) {
+    return ++num_parts, 0;
+  }
 
-  FMT_CONSTEXPR void on_replacement_field(const Char*) {}
+  FMT_CONSTEXPR void on_replacement_field(int, const Char*) {}
 
-  FMT_CONSTEXPR const Char* on_format_specs(const Char* begin,
+  FMT_CONSTEXPR const Char* on_format_specs(int, const Char* begin,
                                             const Char* end) {
     // Find the matching brace.
     unsigned brace_counter = 0;
@@ -116,25 +144,28 @@ class format_string_compiler : public error_handler {
       handler_(part::make_text({begin, to_unsigned(end - begin)}));
   }
 
-  FMT_CONSTEXPR void on_arg_id() {
+  FMT_CONSTEXPR int on_arg_id() {
     part_ = part::make_arg_index(parse_context_.next_arg_id());
+    return 0;
   }
 
-  FMT_CONSTEXPR void on_arg_id(int id) {
+  FMT_CONSTEXPR int on_arg_id(int id) {
     parse_context_.check_arg_id(id);
     part_ = part::make_arg_index(id);
+    return 0;
   }
 
-  FMT_CONSTEXPR void on_arg_id(basic_string_view<Char> id) {
+  FMT_CONSTEXPR int on_arg_id(basic_string_view<Char> id) {
     part_ = part::make_arg_name(id);
+    return 0;
   }
 
-  FMT_CONSTEXPR void on_replacement_field(const Char* ptr) {
+  FMT_CONSTEXPR void on_replacement_field(int, const Char* ptr) {
     part_.arg_id_end = ptr;
     handler_(part_);
   }
 
-  FMT_CONSTEXPR const Char* on_format_specs(const Char* begin,
+  FMT_CONSTEXPR const Char* on_format_specs(int, const Char* begin,
                                             const Char* end) {
     auto repl = typename part::replacement();
     dynamic_specs_handler<basic_format_parse_context<Char>> handler(
@@ -160,23 +191,24 @@ FMT_CONSTEXPR void compile_format_string(basic_string_view<Char> format_str,
       format_string_compiler<Char, PartHandler>(format_str, handler));
 }
 
-template <typename Range, typename Context, typename Id>
+template <typename OutputIt, typename Context, typename Id>
 void format_arg(
-    basic_format_parse_context<typename Range::value_type>& parse_ctx,
+    basic_format_parse_context<typename Context::char_type>& parse_ctx,
     Context& ctx, Id arg_id) {
-  ctx.advance_to(
-      visit_format_arg(arg_formatter<Range>(ctx, &parse_ctx), ctx.arg(arg_id)));
+  ctx.advance_to(visit_format_arg(
+      arg_formatter<OutputIt, typename Context::char_type>(ctx, &parse_ctx),
+      ctx.arg(arg_id)));
 }
 
 // vformat_to is defined in a subnamespace to prevent ADL.
 namespace cf {
-template <typename Context, typename Range, typename CompiledFormat>
-auto vformat_to(Range out, CompiledFormat& cf, basic_format_args<Context> args)
-    -> typename Context::iterator {
+template <typename Context, typename OutputIt, typename CompiledFormat>
+auto vformat_to(OutputIt out, CompiledFormat& cf,
+                basic_format_args<Context> args) -> typename Context::iterator {
   using char_type = typename Context::char_type;
   basic_format_parse_context<char_type> parse_ctx(
       to_string_view(cf.format_str_));
-  Context ctx(out.begin(), args);
+  Context ctx(out, args);
 
   const auto& parts = cf.parts();
   for (auto part_it = std::begin(parts); part_it != std::end(parts);
@@ -197,12 +229,12 @@ auto vformat_to(Range out, CompiledFormat& cf, basic_format_args<Context> args)
 
     case format_part_t::kind::arg_index:
       advance_to(parse_ctx, part.arg_id_end);
-      internal::format_arg<Range>(parse_ctx, ctx, value.arg_index);
+      detail::format_arg<OutputIt>(parse_ctx, ctx, value.arg_index);
       break;
 
     case format_part_t::kind::arg_name:
       advance_to(parse_ctx, part.arg_id_end);
-      internal::format_arg<Range>(parse_ctx, ctx, value.str);
+      detail::format_arg<OutputIt>(parse_ctx, ctx, value.str);
       break;
 
     case format_part_t::kind::replacement: {
@@ -226,7 +258,9 @@ auto vformat_to(Range out, CompiledFormat& cf, basic_format_args<Context> args)
 
       advance_to(parse_ctx, part.arg_id_end);
       ctx.advance_to(
-          visit_format_arg(arg_formatter<Range>(ctx, nullptr, &specs), arg));
+          visit_format_arg(arg_formatter<OutputIt, typename Context::char_type>(
+                               ctx, nullptr, &specs),
+                           arg));
       break;
     }
     }
@@ -240,7 +274,7 @@ struct basic_compiled_format {};
 template <typename S, typename = void>
 struct compiled_format_base : basic_compiled_format {
   using char_type = char_t<S>;
-  using parts_container = std::vector<internal::format_part<char_type>>;
+  using parts_container = std::vector<detail::format_part<char_type>>;
 
   parts_container compiled_parts;
 
@@ -305,7 +339,7 @@ struct compiled_format_base<S, enable_if_t<is_compile_string<S>::value>>
   const parts_container& parts() const {
     static FMT_CONSTEXPR_DECL const auto compiled_parts =
         compile_to_parts<char_type, num_format_parts>(
-            internal::to_string_view(S()));
+            detail::to_string_view(S()));
     return compiled_parts.data;
   }
 };
@@ -318,8 +352,8 @@ class compiled_format : private compiled_format_base<S> {
  private:
   basic_string_view<char_type> format_str_;
 
-  template <typename Context, typename Range, typename CompiledFormat>
-  friend auto cf::vformat_to(Range out, CompiledFormat& cf,
+  template <typename Context, typename OutputIt, typename CompiledFormat>
+  friend auto cf::vformat_to(OutputIt out, CompiledFormat& cf,
                              basic_format_args<Context> args) ->
       typename Context::iterator;
 
@@ -359,8 +393,7 @@ template <typename Char> struct text {
 
   template <typename OutputIt, typename... Args>
   OutputIt format(OutputIt out, const Args&...) const {
-    // TODO: reserve
-    return copy_str<Char>(data.begin(), data.end(), out);
+    return write<Char>(out, data);
   }
 };
 
@@ -373,33 +406,6 @@ constexpr text<Char> make_text(basic_string_view<Char> s, size_t pos,
   return {{&s[pos], size}};
 }
 
-template <typename Char, typename OutputIt, typename T,
-          std::enable_if_t<std::is_integral_v<T>, int> = 0>
-OutputIt format_default(OutputIt out, T value) {
-  // TODO: reserve
-  format_int fi(value);
-  return std::copy(fi.data(), fi.data() + fi.size(), out);
-}
-
-template <typename Char, typename OutputIt>
-OutputIt format_default(OutputIt out, double value) {
-  writer w(out);
-  w.write(value);
-  return w.out();
-}
-
-template <typename Char, typename OutputIt>
-OutputIt format_default(OutputIt out, Char value) {
-  *out++ = value;
-  return out;
-}
-
-template <typename Char, typename OutputIt>
-OutputIt format_default(OutputIt out, const Char* value) {
-  auto length = std::char_traits<Char>::length(value);
-  return copy_str<Char>(value, value + length, out);
-}
-
 // A replacement field that refers to argument N.
 template <typename Char, typename T, int N> struct field {
   using char_type = Char;
@@ -408,13 +414,30 @@ template <typename Char, typename T, int N> struct field {
   OutputIt format(OutputIt out, const Args&... args) const {
     // This ensures that the argument type is convertile to `const T&`.
     const T& arg = get<N>(args...);
-    return format_default<Char>(out, arg);
+    return write<Char>(out, arg);
   }
 };
 
 template <typename Char, typename T, int N>
 struct is_compiled_format<field<Char, T, N>> : std::true_type {};
 
+// A replacement field that refers to argument N and has format specifiers.
+template <typename Char, typename T, int N> struct spec_field {
+  using char_type = Char;
+  mutable formatter<T, Char> fmt;
+
+  template <typename OutputIt, typename... Args>
+  OutputIt format(OutputIt out, const Args&... args) const {
+    // This ensures that the argument type is convertile to `const T&`.
+    const T& arg = get<N>(args...);
+    basic_format_context<OutputIt, Char> ctx(out, {});
+    return fmt.format(arg, ctx);
+  }
+};
+
+template <typename Char, typename T, int N>
+struct is_compiled_format<spec_field<Char, T, N>> : std::true_type {};
+
 template <typename L, typename R> struct concat {
   L lhs;
   R rhs;
@@ -450,7 +473,8 @@ constexpr auto compile_format_string(S format_str);
 
 template <typename Args, size_t POS, int ID, typename T, typename S>
 constexpr auto parse_tail(T head, S format_str) {
-  if constexpr (POS != to_string_view(format_str).size()) {
+  if constexpr (POS !=
+                basic_string_view<typename S::char_type>(format_str).size()) {
     constexpr auto tail = compile_format_string<Args, POS, ID>(format_str);
     if constexpr (std::is_same<remove_cvref_t<decltype(tail)>,
                                unknown_format>())
@@ -462,6 +486,21 @@ constexpr auto parse_tail(T head, S format_str) {
   }
 }
 
+template <typename T, typename Char> struct parse_specs_result {
+  formatter<T, Char> fmt;
+  size_t end;
+};
+
+template <typename T, typename Char>
+constexpr parse_specs_result<T, Char> parse_specs(basic_string_view<Char> str,
+                                                  size_t pos) {
+  str.remove_prefix(pos);
+  auto ctx = basic_format_parse_context<Char>(str);
+  auto f = formatter<T, Char>();
+  auto end = f.parse(ctx);
+  return {f, pos + (end - str.data()) + 1};
+}
+
 // Compiles a non-empty format string and returns the compiled representation
 // or unknown_format() on unrecognized input.
 template <typename Args, size_t POS, int ID, typename S>
@@ -475,12 +514,13 @@ constexpr auto compile_format_string(S format_str) {
       return parse_tail<Args, POS + 2, ID>(make_text(str, POS, 1), format_str);
     } else if constexpr (str[POS + 1] == '}') {
       using type = get_type<ID, Args>;
-      if constexpr (std::is_same<type, int>::value) {
-        return parse_tail<Args, POS + 2, ID + 1>(field<char_type, type, ID>(),
-                                                 format_str);
-      } else {
-        return unknown_format();
-      }
+      return parse_tail<Args, POS + 2, ID + 1>(field<char_type, type, ID>(),
+                                               format_str);
+    } else if constexpr (str[POS + 1] == ':') {
+      using type = get_type<ID, Args>;
+      constexpr auto result = parse_specs<type>(str, POS + 2);
+      return parse_tail<Args, result.end, ID + 1>(
+          spec_field<char_type, type, ID>{result.fmt}, format_str);
     } else {
       return unknown_format();
     }
@@ -494,100 +534,130 @@ constexpr auto compile_format_string(S format_str) {
                                      format_str);
   }
 }
-#endif  // __cpp_if_constexpr
-}  // namespace internal
 
-#if FMT_USE_CONSTEXPR
-#  ifdef __cpp_if_constexpr
 template <typename... Args, typename S,
-          FMT_ENABLE_IF(is_compile_string<S>::value)>
+          FMT_ENABLE_IF(is_compile_string<S>::value ||
+                        detail::is_compiled_string<S>::value)>
 constexpr auto compile(S format_str) {
   constexpr basic_string_view<typename S::char_type> str = format_str;
   if constexpr (str.size() == 0) {
-    return internal::make_text(str, 0, 0);
+    return detail::make_text(str, 0, 0);
   } else {
     constexpr auto result =
-        internal::compile_format_string<internal::type_list<Args...>, 0, 0>(
+        detail::compile_format_string<detail::type_list<Args...>, 0, 0>(
             format_str);
     if constexpr (std::is_same<remove_cvref_t<decltype(result)>,
-                               internal::unknown_format>()) {
-      return internal::compiled_format<S, Args...>(to_string_view(format_str));
+                               detail::unknown_format>()) {
+      return detail::compiled_format<S, Args...>(to_string_view(format_str));
     } else {
       return result;
     }
   }
 }
-
-template <typename CompiledFormat, typename... Args,
-          typename Char = typename CompiledFormat::char_type,
-          FMT_ENABLE_IF(internal::is_compiled_format<CompiledFormat>::value)>
-std::basic_string<Char> format(const CompiledFormat& cf, const Args&... args) {
-  basic_memory_buffer<Char> buffer;
-  cf.format(std::back_inserter(buffer), args...);
-  return to_string(buffer);
-}
-
-template <typename OutputIt, typename CompiledFormat, typename... Args,
-          FMT_ENABLE_IF(internal::is_compiled_format<CompiledFormat>::value)>
-OutputIt format_to(OutputIt out, const CompiledFormat& cf,
-                   const Args&... args) {
-  return cf.format(out, args...);
-}
-#  else
+#else
 template <typename... Args, typename S,
           FMT_ENABLE_IF(is_compile_string<S>::value)>
-constexpr auto compile(S format_str) -> internal::compiled_format<S, Args...> {
-  return internal::compiled_format<S, Args...>(to_string_view(format_str));
+constexpr auto compile(S format_str) -> detail::compiled_format<S, Args...> {
+  return detail::compiled_format<S, Args...>(to_string_view(format_str));
 }
-#  endif  // __cpp_if_constexpr
-#endif    // FMT_USE_CONSTEXPR
+#endif  // __cpp_if_constexpr
 
 // Compiles the format string which must be a string literal.
 template <typename... Args, typename Char, size_t N>
 auto compile(const Char (&format_str)[N])
-    -> internal::compiled_format<const Char*, Args...> {
-  return internal::compiled_format<const Char*, Args...>(
+    -> detail::compiled_format<const Char*, Args...> {
+  return detail::compiled_format<const Char*, Args...>(
       basic_string_view<Char>(format_str, N - 1));
 }
+}  // namespace detail
+
+// DEPRECATED! use FMT_COMPILE instead.
+template <typename... Args>
+FMT_DEPRECATED auto compile(const Args&... args)
+    -> decltype(detail::compile(args...)) {
+  return detail::compile(args...);
+}
+
+#if FMT_USE_CONSTEXPR
+#  ifdef __cpp_if_constexpr
 
 template <typename CompiledFormat, typename... Args,
           typename Char = typename CompiledFormat::char_type,
-          FMT_ENABLE_IF(std::is_base_of<internal::basic_compiled_format,
-                                        CompiledFormat>::value)>
-std::basic_string<Char> format(const CompiledFormat& cf, const Args&... args) {
+          FMT_ENABLE_IF(detail::is_compiled_format<CompiledFormat>::value)>
+FMT_INLINE std::basic_string<Char> format(const CompiledFormat& cf,
+                                          const Args&... args) {
   basic_memory_buffer<Char> buffer;
-  using range = buffer_range<Char>;
-  using context = buffer_context<Char>;
-  internal::cf::vformat_to<context>(range(buffer), cf,
-                                    make_format_args<context>(args...));
+  detail::buffer<Char>& base = buffer;
+  cf.format(std::back_inserter(base), args...);
   return to_string(buffer);
 }
 
 template <typename OutputIt, typename CompiledFormat, typename... Args,
-          FMT_ENABLE_IF(std::is_base_of<internal::basic_compiled_format,
+          FMT_ENABLE_IF(detail::is_compiled_format<CompiledFormat>::value)>
+OutputIt format_to(OutputIt out, const CompiledFormat& cf,
+                   const Args&... args) {
+  return cf.format(out, args...);
+}
+#  endif  // __cpp_if_constexpr
+#endif    // FMT_USE_CONSTEXPR
+
+template <typename CompiledFormat, typename... Args,
+          typename Char = typename CompiledFormat::char_type,
+          FMT_ENABLE_IF(std::is_base_of<detail::basic_compiled_format,
+                                        CompiledFormat>::value)>
+std::basic_string<Char> format(const CompiledFormat& cf, const Args&... args) {
+  basic_memory_buffer<Char> buffer;
+  using context = buffer_context<Char>;
+  detail::buffer<Char>& base = buffer;
+  detail::cf::vformat_to<context>(std::back_inserter(base), cf,
+                                  make_format_args<context>(args...));
+  return to_string(buffer);
+}
+
+template <typename S, typename... Args,
+          FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
+FMT_INLINE std::basic_string<typename S::char_type> format(const S&,
+                                                           Args&&... args) {
+  constexpr basic_string_view<typename S::char_type> str = S();
+  if (str.size() == 2 && str[0] == '{' && str[1] == '}')
+    return fmt::to_string(detail::first(args...));
+  constexpr auto compiled = detail::compile<Args...>(S());
+  return format(compiled, std::forward<Args>(args)...);
+}
+
+template <typename OutputIt, typename CompiledFormat, typename... Args,
+          FMT_ENABLE_IF(std::is_base_of<detail::basic_compiled_format,
                                         CompiledFormat>::value)>
 OutputIt format_to(OutputIt out, const CompiledFormat& cf,
                    const Args&... args) {
   using char_type = typename CompiledFormat::char_type;
-  using range = internal::output_range<OutputIt, char_type>;
   using context = format_context_t<OutputIt, char_type>;
-  return internal::cf::vformat_to<context>(range(out), cf,
-                                           make_format_args<context>(args...));
+  return detail::cf::vformat_to<context>(out, cf,
+                                         make_format_args<context>(args...));
 }
 
-template <typename OutputIt, typename CompiledFormat, typename... Args,
-          FMT_ENABLE_IF(internal::is_output_iterator<OutputIt>::value)>
+template <typename OutputIt, typename S, typename... Args,
+          FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
+OutputIt format_to(OutputIt out, const S&, const Args&... args) {
+  constexpr auto compiled = detail::compile<Args...>(S());
+  return format_to(out, compiled, args...);
+}
+
+template <
+    typename OutputIt, typename CompiledFormat, typename... Args,
+    FMT_ENABLE_IF(detail::is_output_iterator<OutputIt>::value&& std::is_base_of<
+                  detail::basic_compiled_format, CompiledFormat>::value)>
 format_to_n_result<OutputIt> format_to_n(OutputIt out, size_t n,
                                          const CompiledFormat& cf,
                                          const Args&... args) {
   auto it =
-      format_to(internal::truncating_iterator<OutputIt>(out, n), cf, args...);
+      format_to(detail::truncating_iterator<OutputIt>(out, n), cf, args...);
   return {it.base(), it.count()};
 }
 
 template <typename CompiledFormat, typename... Args>
-std::size_t formatted_size(const CompiledFormat& cf, const Args&... args) {
-  return format_to(internal::counting_iterator(), cf, args...).count();
+size_t formatted_size(const CompiledFormat& cf, const Args&... args) {
+  return format_to(detail::counting_iterator(), cf, args...).count();
 }
 
 FMT_END_NAMESPACE
diff --git a/src/fmt/core.h b/src/fmt/core.h
index 0e0824f5fe..40c4ddb077 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -18,8 +18,45 @@
 #include <vector>
 
 // The fmt library version in the form major * 10000 + minor * 100 + patch.
-#define FMT_VERSION 60201
+#define FMT_VERSION 70002
 
+#ifdef __clang__
+#  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
+#else
+#  define FMT_CLANG_VERSION 0
+#endif
+
+#if defined(__GNUC__) && !defined(__clang__)
+#  define FMT_GCC_VERSION (__GNUC__ * 100 + __GNUC_MINOR__)
+#else
+#  define FMT_GCC_VERSION 0
+#endif
+
+#if defined(__INTEL_COMPILER)
+#  define FMT_ICC_VERSION __INTEL_COMPILER
+#else
+#  define FMT_ICC_VERSION 0
+#endif
+
+#if __cplusplus >= 201103L || defined(__GXX_EXPERIMENTAL_CXX0X__)
+#  define FMT_HAS_GXX_CXX11 FMT_GCC_VERSION
+#else
+#  define FMT_HAS_GXX_CXX11 0
+#endif
+
+#ifdef __NVCC__
+#  define FMT_NVCC __NVCC__
+#else
+#  define FMT_NVCC 0
+#endif
+
+#ifdef _MSC_VER
+#  define FMT_MSC_VER _MSC_VER
+#  define FMT_SUPPRESS_MSC_WARNING(n) __pragma(warning(suppress : n))
+#else
+#  define FMT_MSC_VER 0
+#  define FMT_SUPPRESS_MSC_WARNING(n)
+#endif
 #ifdef __has_feature
 #  define FMT_HAS_FEATURE(x) __has_feature(x)
 #else
@@ -27,7 +64,7 @@
 #endif
 
 #if defined(__has_include) && !defined(__INTELLISENSE__) && \
-    !(defined(__INTEL_COMPILER) && __INTEL_COMPILER < 1600)
+    !(FMT_ICC_VERSION && FMT_ICC_VERSION < 1600)
 #  define FMT_HAS_INCLUDE(x) __has_include(x)
 #else
 #  define FMT_HAS_INCLUDE(x) 0
@@ -45,43 +82,13 @@
 #define FMT_HAS_CPP17_ATTRIBUTE(attribute) \
   (__cplusplus >= 201703L && FMT_HAS_CPP_ATTRIBUTE(attribute))
 
-#ifdef __clang__
-#  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
-#else
-#  define FMT_CLANG_VERSION 0
-#endif
-
-#if defined(__GNUC__) && !defined(__clang__)
-#  define FMT_GCC_VERSION (__GNUC__ * 100 + __GNUC_MINOR__)
-#else
-#  define FMT_GCC_VERSION 0
-#endif
-
-#if __cplusplus >= 201103L || defined(__GXX_EXPERIMENTAL_CXX0X__)
-#  define FMT_HAS_GXX_CXX11 FMT_GCC_VERSION
-#else
-#  define FMT_HAS_GXX_CXX11 0
-#endif
-
-#ifdef __NVCC__
-#  define FMT_NVCC __NVCC__
-#else
-#  define FMT_NVCC 0
-#endif
-
-#ifdef _MSC_VER
-#  define FMT_MSC_VER _MSC_VER
-#else
-#  define FMT_MSC_VER 0
-#endif
-
 // Check if relaxed C++14 constexpr is supported.
 // GCC doesn't allow throw in constexpr until version 6 (bug 67371).
 #ifndef FMT_USE_CONSTEXPR
 #  define FMT_USE_CONSTEXPR                                           \
     (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VER >= 1910 || \
      (FMT_GCC_VERSION >= 600 && __cplusplus >= 201402L)) &&           \
-        !FMT_NVCC
+        !FMT_NVCC && !FMT_ICC_VERSION
 #endif
 #if FMT_USE_CONSTEXPR
 #  define FMT_CONSTEXPR constexpr
@@ -141,14 +148,6 @@
 #  define FMT_NORETURN
 #endif
 
-#ifndef FMT_MAYBE_UNUSED
-#  if FMT_HAS_CPP17_ATTRIBUTE(maybe_unused)
-#    define FMT_MAYBE_UNUSED [[maybe_unused]]
-#  else
-#    define FMT_MAYBE_UNUSED
-#  endif
-#endif
-
 #ifndef FMT_DEPRECATED
 #  if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VER >= 1900
 #    define FMT_DEPRECATED [[deprecated]]
@@ -164,12 +163,20 @@
 #endif
 
 // Workaround broken [[deprecated]] in the Intel, PGI and NVCC compilers.
-#if defined(__INTEL_COMPILER) || defined(__PGI) || FMT_NVCC
+#if FMT_ICC_VERSION || defined(__PGI) || FMT_NVCC
 #  define FMT_DEPRECATED_ALIAS
 #else
 #  define FMT_DEPRECATED_ALIAS FMT_DEPRECATED
 #endif
 
+#ifndef FMT_INLINE
+#  if FMT_GCC_VERSION || FMT_CLANG_VERSION
+#    define FMT_INLINE inline __attribute__((always_inline))
+#  else
+#    define FMT_INLINE inline
+#  endif
+#endif
+
 #ifndef FMT_BEGIN_NAMESPACE
 #  if FMT_HAS_FEATURE(cxx_inline_namespaces) || FMT_GCC_VERSION >= 404 || \
       FMT_MSC_VER >= 1900
@@ -181,39 +188,29 @@
 #    define FMT_INLINE_NAMESPACE namespace
 #    define FMT_END_NAMESPACE \
       }                       \
-      using namespace v6;     \
+      using namespace v7;     \
       }
 #  endif
 #  define FMT_BEGIN_NAMESPACE \
     namespace fmt {           \
-    FMT_INLINE_NAMESPACE v6 {
+    FMT_INLINE_NAMESPACE v7 {
 #endif
 
 #if !defined(FMT_HEADER_ONLY) && defined(_WIN32)
-#  if FMT_MSC_VER
-#    define FMT_NO_W4275 __pragma(warning(suppress : 4275))
-#  else
-#    define FMT_NO_W4275
-#  endif
-#  define FMT_CLASS_API FMT_NO_W4275
+#  define FMT_CLASS_API FMT_SUPPRESS_MSC_WARNING(4275)
 #  ifdef FMT_EXPORT
 #    define FMT_API __declspec(dllexport)
+#    define FMT_EXTERN_TEMPLATE_API FMT_API
+#    define FMT_EXPORTED
 #  elif defined(FMT_SHARED)
 #    define FMT_API __declspec(dllimport)
 #    define FMT_EXTERN_TEMPLATE_API FMT_API
 #  endif
-#endif
-#ifndef FMT_CLASS_API
+#else
 #  define FMT_CLASS_API
 #endif
 #ifndef FMT_API
-#  if FMT_GCC_VERSION || FMT_CLANG_VERSION
-#    define FMT_API __attribute__((visibility("default")))
-#    define FMT_EXTERN_TEMPLATE_API FMT_API
-#    define FMT_INSTANTIATION_DEF_API
-#  else
-#    define FMT_API
-#  endif
+#  define FMT_API
 #endif
 #ifndef FMT_EXTERN_TEMPLATE_API
 #  define FMT_EXTERN_TEMPLATE_API
@@ -270,14 +267,11 @@ struct monostate {};
 // to workaround a bug in MSVC 2019 (see #1140 and #1186).
 #define FMT_ENABLE_IF(...) enable_if_t<(__VA_ARGS__), int> = 0
 
-namespace internal {
+namespace detail {
 
 // A helper function to suppress bogus "conditional expression is constant"
 // warnings.
-template <typename T> FMT_CONSTEXPR T const_check(T value) { return value; }
-
-// A workaround for gcc 4.8 to make void_t work in a SFINAE context.
-template <typename... Ts> struct void_t_impl { using type = void; };
+template <typename T> constexpr T const_check(T value) { return value; }
 
 FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
                                       const char* message);
@@ -290,7 +284,7 @@ FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
 #    define FMT_ASSERT(condition, message)                                    \
       ((condition) /* void() fails with -Winvalid-constexpr on clang 4.0.1 */ \
            ? (void)0                                                          \
-           : ::fmt::internal::assert_fail(__FILE__, __LINE__, (message)))
+           : ::fmt::detail::assert_fail(__FILE__, __LINE__, (message)))
 #  endif
 #endif
 
@@ -324,7 +318,7 @@ FMT_CONSTEXPR typename std::make_unsigned<Int>::type to_unsigned(Int value) {
   return static_cast<typename std::make_unsigned<Int>::type>(value);
 }
 
-constexpr unsigned char micro[] = "\u00B5";
+FMT_SUPPRESS_MSC_WARNING(4566) constexpr unsigned char micro[] = "\u00B5";
 
 template <typename Char> constexpr bool is_unicode() {
   return FMT_UNICODE || sizeof(Char) != 1 ||
@@ -336,10 +330,11 @@ using char8_type = char8_t;
 #else
 enum char8_type : unsigned char {};
 #endif
-}  // namespace internal
+}  // namespace detail
 
-template <typename... Ts>
-using void_t = typename internal::void_t_impl<Ts...>::type;
+#ifdef FMT_USE_INTERNAL
+namespace internal = detail;  // DEPRECATED
+#endif
 
 /**
   An implementation of ``std::basic_string_view`` for pre-C++17. It provides a
@@ -354,14 +349,13 @@ template <typename Char> class basic_string_view {
   size_t size_;
 
  public:
-  using char_type FMT_DEPRECATED_ALIAS = Char;
   using value_type = Char;
   using iterator = const Char*;
 
-  FMT_CONSTEXPR basic_string_view() FMT_NOEXCEPT : data_(nullptr), size_(0) {}
+  constexpr basic_string_view() FMT_NOEXCEPT : data_(nullptr), size_(0) {}
 
   /** Constructs a string reference object from a C string and a size. */
-  FMT_CONSTEXPR basic_string_view(const Char* s, size_t count) FMT_NOEXCEPT
+  constexpr basic_string_view(const Char* s, size_t count) FMT_NOEXCEPT
       : data_(s),
         size_(count) {}
 
@@ -384,22 +378,21 @@ template <typename Char> class basic_string_view {
       : data_(s.data()),
         size_(s.size()) {}
 
-  template <
-      typename S,
-      FMT_ENABLE_IF(std::is_same<S, internal::std_string_view<Char>>::value)>
+  template <typename S, FMT_ENABLE_IF(std::is_same<
+                                      S, detail::std_string_view<Char>>::value)>
   FMT_CONSTEXPR basic_string_view(S s) FMT_NOEXCEPT : data_(s.data()),
                                                       size_(s.size()) {}
 
   /** Returns a pointer to the string data. */
-  FMT_CONSTEXPR const Char* data() const { return data_; }
+  constexpr const Char* data() const { return data_; }
 
   /** Returns the string size. */
-  FMT_CONSTEXPR size_t size() const { return size_; }
+  constexpr size_t size() const { return size_; }
 
-  FMT_CONSTEXPR iterator begin() const { return data_; }
-  FMT_CONSTEXPR iterator end() const { return data_ + size_; }
+  constexpr iterator begin() const { return data_; }
+  constexpr iterator end() const { return data_ + size_; }
 
-  FMT_CONSTEXPR const Char& operator[](size_t pos) const { return data_[pos]; }
+  constexpr const Char& operator[](size_t pos) const { return data_[pos]; }
 
   FMT_CONSTEXPR void remove_prefix(size_t n) {
     data_ += n;
@@ -438,16 +431,11 @@ template <typename Char> class basic_string_view {
 using string_view = basic_string_view<char>;
 using wstring_view = basic_string_view<wchar_t>;
 
-#ifndef __cpp_char8_t
-// char8_t is deprecated; use char instead.
-using char8_t FMT_DEPRECATED_ALIAS = internal::char8_type;
-#endif
-
 /** Specifies if ``T`` is a character type. Can be specialized by users. */
 template <typename T> struct is_char : std::false_type {};
 template <> struct is_char<char> : std::true_type {};
 template <> struct is_char<wchar_t> : std::true_type {};
-template <> struct is_char<internal::char8_type> : std::true_type {};
+template <> struct is_char<detail::char8_type> : std::true_type {};
 template <> struct is_char<char16_t> : std::true_type {};
 template <> struct is_char<char32_t> : std::true_type {};
 
@@ -484,14 +472,13 @@ inline basic_string_view<Char> to_string_view(basic_string_view<Char> s) {
 }
 
 template <typename Char,
-          FMT_ENABLE_IF(!std::is_empty<internal::std_string_view<Char>>::value)>
-inline basic_string_view<Char> to_string_view(
-    internal::std_string_view<Char> s) {
+          FMT_ENABLE_IF(!std::is_empty<detail::std_string_view<Char>>::value)>
+inline basic_string_view<Char> to_string_view(detail::std_string_view<Char> s) {
   return s;
 }
 
 // A base class for compile-time strings. It is defined in the fmt namespace to
-// make formatting functions visible via ADL, e.g. format(fmt("{}"), 42).
+// make formatting functions visible via ADL, e.g. format(FMT_STRING("{}"), 42).
 struct compile_string {};
 
 template <typename S>
@@ -502,9 +489,9 @@ constexpr basic_string_view<typename S::char_type> to_string_view(const S& s) {
   return s;
 }
 
-namespace internal {
+namespace detail {
 void to_string_view(...);
-using fmt::v6::to_string_view;
+using fmt::v7::to_string_view;
 
 // Specifies whether S is a string type convertible to fmt::basic_string_view.
 // It should be a constexpr function but MSVC 2017 fails to compile it in
@@ -520,16 +507,16 @@ template <typename S> struct char_t_impl<S, enable_if_t<is_string<S>::value>> {
 };
 
 struct error_handler {
-  FMT_CONSTEXPR error_handler() = default;
-  FMT_CONSTEXPR error_handler(const error_handler&) = default;
+  constexpr error_handler() = default;
+  constexpr error_handler(const error_handler&) = default;
 
   // This function is intentionally not constexpr to give a compile-time error.
   FMT_NORETURN FMT_API void on_error(const char* message);
 };
-}  // namespace internal
+}  // namespace detail
 
 /** String's character type. */
-template <typename S> using char_t = typename internal::char_t_impl<S>::type;
+template <typename S> using char_t = typename detail::char_t_impl<S>::type;
 
 /**
   \rst
@@ -547,7 +534,7 @@ template <typename S> using char_t = typename internal::char_t_impl<S>::type;
   +-----------------------+-------------------------------------+
   \endrst
  */
-template <typename Char, typename ErrorHandler = internal::error_handler>
+template <typename Char, typename ErrorHandler = detail::error_handler>
 class basic_format_parse_context : private ErrorHandler {
  private:
   basic_string_view<Char> format_str_;
@@ -557,26 +544,24 @@ class basic_format_parse_context : private ErrorHandler {
   using char_type = Char;
   using iterator = typename basic_string_view<Char>::iterator;
 
-  explicit FMT_CONSTEXPR basic_format_parse_context(
-      basic_string_view<Char> format_str, ErrorHandler eh = ErrorHandler())
+  explicit constexpr basic_format_parse_context(
+      basic_string_view<Char> format_str, ErrorHandler eh = {})
       : ErrorHandler(eh), format_str_(format_str), next_arg_id_(0) {}
 
   /**
     Returns an iterator to the beginning of the format string range being
     parsed.
    */
-  FMT_CONSTEXPR iterator begin() const FMT_NOEXCEPT {
-    return format_str_.begin();
-  }
+  constexpr iterator begin() const FMT_NOEXCEPT { return format_str_.begin(); }
 
   /**
     Returns an iterator past the end of the format string range being parsed.
    */
-  FMT_CONSTEXPR iterator end() const FMT_NOEXCEPT { return format_str_.end(); }
+  constexpr iterator end() const FMT_NOEXCEPT { return format_str_.end(); }
 
   /** Advances the begin iterator to ``it``. */
   FMT_CONSTEXPR void advance_to(iterator it) {
-    format_str_.remove_prefix(internal::to_unsigned(it - begin()));
+    format_str_.remove_prefix(detail::to_unsigned(it - begin()));
   }
 
   /**
@@ -584,6 +569,8 @@ class basic_format_parse_context : private ErrorHandler {
     the next argument index and switches to the automatic indexing.
    */
   FMT_CONSTEXPR int next_arg_id() {
+    // Don't check if the argument id is valid to avoid overhead and because it
+    // will be checked during formatting anyway.
     if (next_arg_id_ >= 0) return next_arg_id_++;
     on_error("cannot switch from manual to automatic argument indexing");
     return 0;
@@ -606,20 +593,15 @@ class basic_format_parse_context : private ErrorHandler {
     ErrorHandler::on_error(message);
   }
 
-  FMT_CONSTEXPR ErrorHandler error_handler() const { return *this; }
+  constexpr ErrorHandler error_handler() const { return *this; }
 };
 
 using format_parse_context = basic_format_parse_context<char>;
 using wformat_parse_context = basic_format_parse_context<wchar_t>;
 
-template <typename Char, typename ErrorHandler = internal::error_handler>
-using basic_parse_context FMT_DEPRECATED_ALIAS =
-    basic_format_parse_context<Char, ErrorHandler>;
-using parse_context FMT_DEPRECATED_ALIAS = basic_format_parse_context<char>;
-using wparse_context FMT_DEPRECATED_ALIAS = basic_format_parse_context<wchar_t>;
-
 template <typename Context> class basic_format_arg;
 template <typename Context> class basic_format_args;
+template <typename Context> class dynamic_format_arg_store;
 
 // A formatter for objects of type T.
 template <typename T, typename Char = char, typename Enable = void>
@@ -628,43 +610,44 @@ struct formatter {
   formatter() = delete;
 };
 
-template <typename T, typename Char, typename Enable = void>
-struct FMT_DEPRECATED convert_to_int
-    : bool_constant<!std::is_arithmetic<T>::value &&
-                    std::is_convertible<T, int>::value> {};
-
 // Specifies if T has an enabled formatter specialization. A type can be
 // formattable even if it doesn't have a formatter e.g. via a conversion.
 template <typename T, typename Context>
 using has_formatter =
     std::is_constructible<typename Context::template formatter_type<T>>;
 
-namespace internal {
+namespace detail {
 
-/** A contiguous memory buffer with an optional growing ability. */
+/**
+  \rst
+  A contiguous memory buffer with an optional growing ability. It is an internal
+  class and shouldn't be used directly, only via `~fmt::basic_memory_buffer`.
+  \endrst
+ */
 template <typename T> class buffer {
  private:
   T* ptr_;
-  std::size_t size_;
-  std::size_t capacity_;
+  size_t size_;
+  size_t capacity_;
 
  protected:
   // Don't initialize ptr_ since it is not accessed to save a few cycles.
-  buffer(std::size_t sz) FMT_NOEXCEPT : size_(sz), capacity_(sz) {}
+  FMT_SUPPRESS_MSC_WARNING(26495)
+  buffer(size_t sz) FMT_NOEXCEPT : size_(sz), capacity_(sz) {}
 
-  buffer(T* p = nullptr, std::size_t sz = 0, std::size_t cap = 0) FMT_NOEXCEPT
+  buffer(T* p = nullptr, size_t sz = 0, size_t cap = 0) FMT_NOEXCEPT
       : ptr_(p),
         size_(sz),
         capacity_(cap) {}
 
   /** Sets the buffer data and capacity. */
-  void set(T* buf_data, std::size_t buf_capacity) FMT_NOEXCEPT {
+  void set(T* buf_data, size_t buf_capacity) FMT_NOEXCEPT {
     ptr_ = buf_data;
     capacity_ = buf_capacity;
   }
 
   /** Increases the buffer capacity to hold at least *capacity* elements. */
-  virtual void grow(std::size_t capacity) = 0;
+  virtual void grow(size_t capacity) = 0;
 
  public:
   using value_type = T;
@@ -681,10 +664,10 @@ template <typename T> class buffer {
   const T* end() const FMT_NOEXCEPT { return ptr_ + size_; }
 
   /** Returns the size of this buffer. */
-  std::size_t size() const FMT_NOEXCEPT { return size_; }
+  size_t size() const FMT_NOEXCEPT { return size_; }
 
   /** Returns the capacity of this buffer. */
-  std::size_t capacity() const FMT_NOEXCEPT { return capacity_; }
+  size_t capacity() const FMT_NOEXCEPT { return capacity_; }
 
   /** Returns a pointer to the buffer data. */
   T* data() FMT_NOEXCEPT { return ptr_; }
@@ -695,7 +678,7 @@ template <typename T> class buffer {
   /**
     Resizes the buffer. If T is a POD type new elements may not be initialized.
    */
-  void resize(std::size_t new_size) {
+  void resize(size_t new_size) {
     reserve(new_size);
     size_ = new_size;
   }
@@ -704,7 +687,7 @@ template <typename T> class buffer {
   void clear() { size_ = 0; }
 
   /** Reserves space to store at least *capacity* elements. */
-  void reserve(std::size_t new_capacity) {
+  void reserve(size_t new_capacity) {
     if (new_capacity > capacity_) grow(new_capacity);
   }
 
@@ -729,7 +712,7 @@ class container_buffer : public buffer<typename Container::value_type> {
   Container& container_;
 
  protected:
-  void grow(std::size_t capacity) FMT_OVERRIDE {
+  void grow(size_t capacity) FMT_OVERRIDE {
     container_.resize(capacity);
     this->set(&container_[0], capacity);
   }
@@ -760,12 +743,78 @@ template <typename T, typename Context>
 using has_fallback_formatter =
     std::is_constructible<fallback_formatter<T, typename Context::char_type>>;
 
-template <typename Char> struct named_arg_base;
-template <typename T, typename Char> struct named_arg;
+struct view {};
+
+template <typename Char, typename T> struct named_arg : view {
+  const Char* name;
+  const T& value;
+  named_arg(const Char* n, const T& v) : name(n), value(v) {}
+};
+
+template <typename Char> struct named_arg_info {
+  const Char* name;
+  int id;
+};
+
+template <typename T, typename Char, size_t NUM_ARGS, size_t NUM_NAMED_ARGS>
+struct arg_data {
+  // args_[0].named_args points to named_args_ to avoid bloating format_args.
+  T args_[1 + (NUM_ARGS != 0 ? NUM_ARGS : 1)];
+  named_arg_info<Char> named_args_[NUM_NAMED_ARGS];
+
+  template <typename... U>
+  arg_data(const U&... init) : args_{T(named_args_, NUM_NAMED_ARGS), init...} {}
+  arg_data(const arg_data& other) = delete;
+  const T* args() const { return args_ + 1; }
+  named_arg_info<Char>* named_args() { return named_args_; }
+};
+
+template <typename T, typename Char, size_t NUM_ARGS>
+struct arg_data<T, Char, NUM_ARGS, 0> {
+  T args_[NUM_ARGS != 0 ? NUM_ARGS : 1];
+
+  template <typename... U>
+  FMT_INLINE arg_data(const U&... init) : args_{init...} {}
+  FMT_INLINE const T* args() const { return args_; }
+  FMT_INLINE std::nullptr_t named_args() { return nullptr; }
+};
+
+template <typename Char>
+inline void init_named_args(named_arg_info<Char>*, int, int) {}
+
+template <typename Char, typename T, typename... Tail>
+void init_named_args(named_arg_info<Char>* named_args, int arg_count,
+                     int named_arg_count, const T&, const Tail&... args) {
+  init_named_args(named_args, arg_count + 1, named_arg_count, args...);
+}
+
+template <typename Char, typename T, typename... Tail>
+void init_named_args(named_arg_info<Char>* named_args, int arg_count,
+                     int named_arg_count, const named_arg<Char, T>& arg,
+                     const Tail&... args) {
+  named_args[named_arg_count++] = {arg.name, arg_count};
+  init_named_args(named_args, arg_count + 1, named_arg_count, args...);
+}
+
+template <typename... Args>
+FMT_INLINE void init_named_args(std::nullptr_t, int, int, const Args&...) {}
+
+template <typename T> struct is_named_arg : std::false_type {};
+
+template <typename T, typename Char>
+struct is_named_arg<named_arg<Char, T>> : std::true_type {};
+
+template <bool B = false> constexpr size_t count() { return B ? 1 : 0; }
+template <bool B1, bool B2, bool... Tail> constexpr size_t count() {
+  return (B1 ? 1 : 0) + count<B2, Tail...>();
+}
+
+template <typename... Args> constexpr size_t count_named_args() {
+  return count<is_named_arg<Args>::value...>();
+}
 
 enum class type {
   none_type,
-  named_arg_type,
   // Integer types should go first,
   int_type,
   uint_type,
@@ -796,7 +845,6 @@ struct type_constant : std::integral_constant<type, type::custom_type> {};
   struct type_constant<Type, Char>        \
       : std::integral_constant<type, type::constant> {}
 
-FMT_TYPE_CONSTANT(const named_arg_base<Char>&, named_arg_type);
 FMT_TYPE_CONSTANT(int, int_type);
 FMT_TYPE_CONSTANT(unsigned, uint_type);
 FMT_TYPE_CONSTANT(long long, long_long_type);
@@ -812,26 +860,28 @@ FMT_TYPE_CONSTANT(const Char*, cstring_type);
 FMT_TYPE_CONSTANT(basic_string_view<Char>, string_type);
 FMT_TYPE_CONSTANT(const void*, pointer_type);
 
-FMT_CONSTEXPR bool is_integral_type(type t) {
-  FMT_ASSERT(t != type::named_arg_type, "invalid argument type");
+constexpr bool is_integral_type(type t) {
   return t > type::none_type && t <= type::last_integer_type;
 }
 
-FMT_CONSTEXPR bool is_arithmetic_type(type t) {
-  FMT_ASSERT(t != type::named_arg_type, "invalid argument type");
+constexpr bool is_arithmetic_type(type t) {
   return t > type::none_type && t <= type::last_numeric_type;
 }
 
 template <typename Char> struct string_value {
   const Char* data;
-  std::size_t size;
+  size_t size;
+};
+
+template <typename Char> struct named_arg_value {
+  const named_arg_info<Char>* data;
+  size_t size;
 };
 
 template <typename Context> struct custom_value {
-  using parse_context = basic_format_parse_context<typename Context::char_type>;
+  using parse_context = typename Context::parse_context_type;
   const void* value;
-  void (*format)(const void* arg,
-                 typename Context::parse_context_type& parse_ctx, Context& ctx);
+  void (*format)(const void* arg, parse_context& parse_ctx, Context& ctx);
 };
 
 // A formatting argument value.
@@ -854,28 +904,30 @@ template <typename Context> class value {
     const void* pointer;
     string_value<char_type> string;
     custom_value<Context> custom;
-    const named_arg_base<char_type>* named_arg;
+    named_arg_value<char_type> named_args;
   };
 
-  FMT_CONSTEXPR value(int val = 0) : int_value(val) {}
-  FMT_CONSTEXPR value(unsigned val) : uint_value(val) {}
-  value(long long val) : long_long_value(val) {}
-  value(unsigned long long val) : ulong_long_value(val) {}
-  value(int128_t val) : int128_value(val) {}
-  value(uint128_t val) : uint128_value(val) {}
-  value(float val) : float_value(val) {}
-  value(double val) : double_value(val) {}
-  value(long double val) : long_double_value(val) {}
-  value(bool val) : bool_value(val) {}
-  value(char_type val) : char_value(val) {}
-  value(const char_type* val) { string.data = val; }
-  value(basic_string_view<char_type> val) {
+  constexpr FMT_INLINE value(int val = 0) : int_value(val) {}
+  constexpr FMT_INLINE value(unsigned val) : uint_value(val) {}
+  FMT_INLINE value(long long val) : long_long_value(val) {}
+  FMT_INLINE value(unsigned long long val) : ulong_long_value(val) {}
+  FMT_INLINE value(int128_t val) : int128_value(val) {}
+  FMT_INLINE value(uint128_t val) : uint128_value(val) {}
+  FMT_INLINE value(float val) : float_value(val) {}
+  FMT_INLINE value(double val) : double_value(val) {}
+  FMT_INLINE value(long double val) : long_double_value(val) {}
+  FMT_INLINE value(bool val) : bool_value(val) {}
+  FMT_INLINE value(char_type val) : char_value(val) {}
+  FMT_INLINE value(const char_type* val) { string.data = val; }
+  FMT_INLINE value(basic_string_view<char_type> val) {
     string.data = val.data();
     string.size = val.size();
   }
-  value(const void* val) : pointer(val) {}
+  FMT_INLINE value(const void* val) : pointer(val) {}
+  FMT_INLINE value(const named_arg_info<char_type>* args, size_t size)
+      : named_args{args, size} {}
 
-  template <typename T> value(const T& val) {
+  template <typename T> FMT_INLINE value(const T& val) {
     custom.value = &val;
     // Get the formatter type through the context to allow different contexts
     // have different extension points, e.g. `formatter<T>` for `format` and
@@ -886,8 +938,6 @@ template <typename Context> class value {
                          fallback_formatter<T, char_type>>>;
   }
 
-  value(const named_arg_base<char_type>& val) { named_arg = &val; }
-
  private:
   // Formats an argument of a custom type, such as a user-defined class.
   template <typename T, typename Formatter>
@@ -973,6 +1023,14 @@ template <typename Context> struct arg_mapper {
     static_assert(std::is_same<char_type, char>::value, "invalid string type");
     return reinterpret_cast<const char*>(val);
   }
+  FMT_CONSTEXPR const char* map(signed char* val) {
+    const auto* const_val = val;
+    return map(const_val);
+  }
+  FMT_CONSTEXPR const char* map(unsigned char* val) {
+    const auto* const_val = val;
+    return map(const_val);
+  }
 
   FMT_CONSTEXPR const void* map(void* val) { return val; }
   FMT_CONSTEXPR const void* map(const void* val) { return val; }
@@ -1004,11 +1062,9 @@ template <typename Context> struct arg_mapper {
   }
 
   template <typename T>
-  FMT_CONSTEXPR const named_arg_base<char_type>& map(
-      const named_arg<T, char_type>& val) {
-    auto arg = make_arg<Context>(val.value);
-    std::memcpy(val.data, &arg, sizeof(arg));
-    return val;
+  FMT_CONSTEXPR auto map(const named_arg<char_type, T>& val)
+      -> decltype(std::declval<arg_mapper>().map(val.value)) {
+    return map(val.value);
   }
 
   int map(...) {
@@ -1028,23 +1084,22 @@ using mapped_type_constant =
     type_constant<decltype(arg_mapper<Context>().map(std::declval<const T&>())),
                   typename Context::char_type>;
 
-enum { packed_arg_bits = 5 };
+enum { packed_arg_bits = 4 };
 // Maximum number of arguments with packed types.
-enum { max_packed_args = 63 / packed_arg_bits };
+enum { max_packed_args = 62 / packed_arg_bits };
 enum : unsigned long long { is_unpacked_bit = 1ULL << 63 };
-
-template <typename Context> class arg_map;
-}  // namespace internal
+enum : unsigned long long { has_named_args_bit = 1ULL << 62 };
+}  // namespace detail
 
 // A formatting argument. It is a trivially copyable/constructible type to
 // allow storage in basic_memory_buffer.
 template <typename Context> class basic_format_arg {
  private:
-  internal::value<Context> value_;
-  internal::type type_;
+  detail::value<Context> value_;
+  detail::type type_;
 
   template <typename ContextType, typename T>
-  friend FMT_CONSTEXPR basic_format_arg<ContextType> internal::make_arg(
+  friend FMT_CONSTEXPR basic_format_arg<ContextType> detail::make_arg(
       const T& value);
 
   template <typename Visitor, typename Ctx>
@@ -1053,14 +1108,20 @@ template <typename Context> class basic_format_arg {
       -> decltype(vis(0));
 
   friend class basic_format_args<Context>;
-  friend class internal::arg_map<Context>;
+  friend class dynamic_format_arg_store<Context>;
 
   using char_type = typename Context::char_type;
 
+  template <typename T, typename Char, size_t NUM_ARGS, size_t NUM_NAMED_ARGS>
+  friend struct detail::arg_data;
+
+  basic_format_arg(const detail::named_arg_info<char_type>* args, size_t size)
+      : value_(args, size) {}
+
  public:
   class handle {
    public:
-    explicit handle(internal::custom_value<Context> custom) : custom_(custom) {}
+    explicit handle(detail::custom_value<Context> custom) : custom_(custom) {}
 
     void format(typename Context::parse_context_type& parse_ctx,
                 Context& ctx) const {
@@ -1068,19 +1129,19 @@ template <typename Context> class basic_format_arg {
     }
 
    private:
-    internal::custom_value<Context> custom_;
+    detail::custom_value<Context> custom_;
   };
 
-  FMT_CONSTEXPR basic_format_arg() : type_(internal::type::none_type) {}
+  constexpr basic_format_arg() : type_(detail::type::none_type) {}
 
-  FMT_CONSTEXPR explicit operator bool() const FMT_NOEXCEPT {
-    return type_ != internal::type::none_type;
+  constexpr explicit operator bool() const FMT_NOEXCEPT {
+    return type_ != detail::type::none_type;
   }
 
-  internal::type type() const { return type_; }
+  detail::type type() const { return type_; }
 
-  bool is_integral() const { return internal::is_integral_type(type_); }
-  bool is_arithmetic() const { return internal::is_arithmetic_type(type_); }
+  bool is_integral() const { return detail::is_integral_type(type_); }
+  bool is_arithmetic() const { return detail::is_arithmetic_type(type_); }
 };
 
 /**
@@ -1091,92 +1152,73 @@ template <typename Context> class basic_format_arg {
   \endrst
  */
 template <typename Visitor, typename Context>
-FMT_CONSTEXPR auto visit_format_arg(Visitor&& vis,
-                                    const basic_format_arg<Context>& arg)
-    -> decltype(vis(0)) {
+FMT_CONSTEXPR_DECL FMT_INLINE auto visit_format_arg(
+    Visitor&& vis, const basic_format_arg<Context>& arg) -> decltype(vis(0)) {
   using char_type = typename Context::char_type;
   switch (arg.type_) {
-  case internal::type::none_type:
+  case detail::type::none_type:
     break;
-  case internal::type::named_arg_type:
-    FMT_ASSERT(false, "invalid argument type");
-    break;
-  case internal::type::int_type:
+  case detail::type::int_type:
     return vis(arg.value_.int_value);
-  case internal::type::uint_type:
+  case detail::type::uint_type:
     return vis(arg.value_.uint_value);
-  case internal::type::long_long_type:
+  case detail::type::long_long_type:
     return vis(arg.value_.long_long_value);
-  case internal::type::ulong_long_type:
+  case detail::type::ulong_long_type:
     return vis(arg.value_.ulong_long_value);
 #if FMT_USE_INT128
-  case internal::type::int128_type:
+  case detail::type::int128_type:
     return vis(arg.value_.int128_value);
-  case internal::type::uint128_type:
+  case detail::type::uint128_type:
     return vis(arg.value_.uint128_value);
 #else
-  case internal::type::int128_type:
-  case internal::type::uint128_type:
+  case detail::type::int128_type:
+  case detail::type::uint128_type:
     break;
 #endif
-  case internal::type::bool_type:
+  case detail::type::bool_type:
     return vis(arg.value_.bool_value);
-  case internal::type::char_type:
+  case detail::type::char_type:
     return vis(arg.value_.char_value);
-  case internal::type::float_type:
+  case detail::type::float_type:
     return vis(arg.value_.float_value);
-  case internal::type::double_type:
+  case detail::type::double_type:
     return vis(arg.value_.double_value);
-  case internal::type::long_double_type:
+  case detail::type::long_double_type:
     return vis(arg.value_.long_double_value);
-  case internal::type::cstring_type:
+  case detail::type::cstring_type:
     return vis(arg.value_.string.data);
-  case internal::type::string_type:
+  case detail::type::string_type:
     return vis(basic_string_view<char_type>(arg.value_.string.data,
                                             arg.value_.string.size));
-  case internal::type::pointer_type:
+  case detail::type::pointer_type:
     return vis(arg.value_.pointer);
-  case internal::type::custom_type:
+  case detail::type::custom_type:
     return vis(typename basic_format_arg<Context>::handle(arg.value_.custom));
   }
   return vis(monostate());
 }
 
-namespace internal {
-// A map from argument names to their values for named arguments.
-template <typename Context> class arg_map {
- private:
-  using char_type = typename Context::char_type;
+// Checks whether T is a container with contiguous storage.
+template <typename T> struct is_contiguous : std::false_type {};
+template <typename Char>
+struct is_contiguous<std::basic_string<Char>> : std::true_type {};
+template <typename Char>
+struct is_contiguous<detail::buffer<Char>> : std::true_type {};
 
-  struct entry {
-    basic_string_view<char_type> name;
-    basic_format_arg<Context> arg;
-  };
+namespace detail {
 
-  entry* map_;
-  unsigned size_;
+template <typename OutputIt>
+struct is_back_insert_iterator : std::false_type {};
+template <typename Container>
+struct is_back_insert_iterator<std::back_insert_iterator<Container>>
+    : std::true_type {};
 
-  void push_back(value<Context> val) {
-    const auto& named = *val.named_arg;
-    map_[size_] = {named.name, named.template deserialize<Context>()};
-    ++size_;
-  }
-
- public:
-  arg_map(const arg_map&) = delete;
-  void operator=(const arg_map&) = delete;
-  arg_map() : map_(nullptr), size_(0) {}
-  void init(const basic_format_args<Context>& args);
-  ~arg_map() { delete[] map_; }
-
-  basic_format_arg<Context> find(basic_string_view<char_type> name) const {
-    // The list is unsorted, so just return the first matching name.
-    for (entry *it = map_, *end = map_ + size_; it != end; ++it) {
-      if (it->name == name) return it->arg;
-    }
-    return {};
-  }
-};
+template <typename OutputIt>
+struct is_contiguous_back_insert_iterator : std::false_type {};
+template <typename Container>
+struct is_contiguous_back_insert_iterator<std::back_insert_iterator<Container>>
+    : is_contiguous<Container> {};
 
 // A type-erased reference to an std::locale to avoid heavy <locale> include.
 class locale_ref {
@@ -1224,10 +1266,14 @@ inline basic_format_arg<Context> make_arg(const T& value) {
 }
 
 template <typename T> struct is_reference_wrapper : std::false_type {};
-
 template <typename T>
 struct is_reference_wrapper<std::reference_wrapper<T>> : std::true_type {};
 
+template <typename T> const T& unwrap(const T& v) { return v; }
+template <typename T> const T& unwrap(const std::reference_wrapper<T>& v) {
+  return static_cast<const T&>(v);
+}
+
 class dynamic_arg_list {
   // Workaround for clang's -Wweak-vtables. Unlike for regular classes, for
   // templates it doesn't complain about inability to deduce single translation
@@ -1252,14 +1298,14 @@ class dynamic_arg_list {
 
  public:
   template <typename T, typename Arg> const T& push(const Arg& arg) {
-    auto node = std::unique_ptr<typed_node<T>>(new typed_node<T>(arg));
-    auto& value = node->value;
-    node->next = std::move(head_);
-    head_ = std::move(node);
+    auto new_node = std::unique_ptr<typed_node<T>>(new typed_node<T>(arg));
+    auto& value = new_node->value;
+    new_node->next = std::move(head_);
+    head_ = std::move(new_node);
     return value;
   }
 };
-}  // namespace internal
+}  // namespace detail
 
 // Formatting context.
 template <typename OutputIt, typename Char> class basic_format_context {
@@ -1270,8 +1316,7 @@ template <typename OutputIt, typename Char> class basic_format_context {
  private:
   OutputIt out_;
   basic_format_args<basic_format_context> args_;
-  internal::arg_map<basic_format_context> map_;
-  internal::locale_ref loc_;
+  detail::locale_ref loc_;
 
  public:
   using iterator = OutputIt;
@@ -1287,34 +1332,38 @@ template <typename OutputIt, typename Char> class basic_format_context {
    */
   basic_format_context(OutputIt out,
                        basic_format_args<basic_format_context> ctx_args,
-                       internal::locale_ref loc = internal::locale_ref())
+                       detail::locale_ref loc = detail::locale_ref())
       : out_(out), args_(ctx_args), loc_(loc) {}
 
   format_arg arg(int id) const { return args_.get(id); }
+  format_arg arg(basic_string_view<char_type> name) { return args_.get(name); }
+  int arg_id(basic_string_view<char_type> name) { return args_.get_id(name); }
+  const basic_format_args<basic_format_context>& args() const { return args_; }
 
-  // Checks if manual indexing is used and returns the argument with the
-  // specified name.
-  format_arg arg(basic_string_view<char_type> name);
-
-  internal::error_handler error_handler() { return {}; }
+  detail::error_handler error_handler() { return {}; }
   void on_error(const char* message) { error_handler().on_error(message); }
 
   // Returns an iterator to the beginning of the output range.
   iterator out() { return out_; }
 
   // Advances the begin iterator to ``it``.
-  void advance_to(iterator it) { out_ = it; }
+  void advance_to(iterator it) {
+    if (!detail::is_back_insert_iterator<iterator>()) out_ = it;
+  }
 
-  internal::locale_ref locale() { return loc_; }
+  detail::locale_ref locale() { return loc_; }
 };
 
 template <typename Char>
 using buffer_context =
-    basic_format_context<std::back_insert_iterator<internal::buffer<Char>>,
-                         Char>;
+    basic_format_context<std::back_insert_iterator<detail::buffer<Char>>, Char>;
 using format_context = buffer_context<char>;
 using wformat_context = buffer_context<wchar_t>;
 
+// Workaround a bug in gcc: https://stackoverflow.com/q/62767544/471164.
+#define FMT_BUFFER_CONTEXT(Char) \
+  basic_format_context<std::back_insert_iterator<detail::buffer<Char>>, Char>
+
 /**
   \rst
   An array of references to arguments. It can be implicitly converted into
@@ -1331,29 +1380,35 @@ class format_arg_store
 {
  private:
   static const size_t num_args = sizeof...(Args);
-  static const bool is_packed = num_args < internal::max_packed_args;
+  static const size_t num_named_args = detail::count_named_args<Args...>();
+  static const bool is_packed = num_args <= detail::max_packed_args;
 
-  using value_type = conditional_t<is_packed, internal::value<Context>,
+  using value_type = conditional_t<is_packed, detail::value<Context>,
                                    basic_format_arg<Context>>;
 
-  // If the arguments are not packed, add one more element to mark the end.
-  value_type data_[num_args + (num_args == 0 ? 1 : 0)];
+  detail::arg_data<value_type, typename Context::char_type, num_args,
+                   num_named_args>
+      data_;
 
   friend class basic_format_args<Context>;
 
- public:
-  static constexpr unsigned long long types =
-      is_packed ? internal::encode_types<Context, Args...>()
-                : internal::is_unpacked_bit | num_args;
+  static constexpr unsigned long long desc =
+      (is_packed ? detail::encode_types<Context, Args...>()
+                 : detail::is_unpacked_bit | num_args) |
+      (num_named_args != 0
+           ? static_cast<unsigned long long>(detail::has_named_args_bit)
+           : 0);
 
+ public:
   format_arg_store(const Args&... args)
       :
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
         basic_format_args<Context>(*this),
 #endif
-        data_{internal::make_arg<
+        data_{detail::make_arg<
             is_packed, Context,
-            internal::mapped_type_constant<Args, Context>::value>(args)...} {
+            detail::mapped_type_constant<Args, Context>::value>(args)...} {
+    detail::init_named_args(data_.named_args(), 0, 0, args...);
   }
 };
 
@@ -1373,8 +1428,24 @@ inline format_arg_store<Context, Args...> make_format_args(
 
 /**
   \rst
-  A dynamic version of `fmt::format_arg_store<>`.
-  It's equipped with a storage to potentially temporary objects which lifetime
+  Returns a named argument to be used in a formatting function. It should only
+  be used in a call to a formatting function.
+
+  **Example**::
+
+    fmt::print("Elapsed time: {s:.2f} seconds", fmt::arg("s", 1.23));
+  \endrst
+ */
+template <typename Char, typename T>
+inline detail::named_arg<Char, T> arg(const Char* name, const T& arg) {
+  static_assert(!detail::is_named_arg<T>(), "nested named arguments");
+  return {name, arg};
+}
+
+/**
+  \rst
+  A dynamic version of `fmt::format_arg_store`.
+  It's equipped with a storage to potentially temporary objects which lifetimes
   could be shorter than the format arguments object.
 
   It can be implicitly converted into `~fmt::basic_format_args` for passing
@@ -1392,49 +1463,73 @@ class dynamic_format_arg_store
   using char_type = typename Context::char_type;
 
   template <typename T> struct need_copy {
-    static constexpr internal::type mapped_type =
-        internal::mapped_type_constant<T, Context>::value;
+    static constexpr detail::type mapped_type =
+        detail::mapped_type_constant<T, Context>::value;
 
     enum {
-      value = !(internal::is_reference_wrapper<T>::value ||
+      value = !(detail::is_reference_wrapper<T>::value ||
                 std::is_same<T, basic_string_view<char_type>>::value ||
-                std::is_same<T, internal::std_string_view<char_type>>::value ||
-                (mapped_type != internal::type::cstring_type &&
-                 mapped_type != internal::type::string_type &&
-                 mapped_type != internal::type::custom_type &&
-                 mapped_type != internal::type::named_arg_type))
+                std::is_same<T, detail::std_string_view<char_type>>::value ||
+                (mapped_type != detail::type::cstring_type &&
+                 mapped_type != detail::type::string_type &&
+                 mapped_type != detail::type::custom_type))
     };
   };
 
   template <typename T>
-  using stored_type = conditional_t<internal::is_string<T>::value,
+  using stored_type = conditional_t<detail::is_string<T>::value,
                                     std::basic_string<char_type>, T>;
 
   // Storage of basic_format_arg must be contiguous.
   std::vector<basic_format_arg<Context>> data_;
+  std::vector<detail::named_arg_info<char_type>> named_info_;
 
   // Storage of arguments not fitting into basic_format_arg must grow
   // without relocation because items in data_ refer to it.
-  internal::dynamic_arg_list dynamic_args_;
+  detail::dynamic_arg_list dynamic_args_;
 
   friend class basic_format_args<Context>;
 
   unsigned long long get_types() const {
-    return internal::is_unpacked_bit | data_.size();
+    return detail::is_unpacked_bit | data_.size() |
+           (named_info_.empty()
+                ? 0ULL
+                : static_cast<unsigned long long>(detail::has_named_args_bit));
+  }
+
+  const basic_format_arg<Context>* data() const {
+    return named_info_.empty() ? data_.data() : data_.data() + 1;
   }
 
   template <typename T> void emplace_arg(const T& arg) {
-    data_.emplace_back(internal::make_arg<Context>(arg));
+    data_.emplace_back(detail::make_arg<Context>(arg));
+  }
+
+  template <typename T>
+  void emplace_arg(const detail::named_arg<char_type, T>& arg) {
+    if (named_info_.empty()) {
+      constexpr const detail::named_arg_info<char_type>* zero_ptr{nullptr};
+      data_.insert(data_.begin(), {zero_ptr, 0});
+    }
+    data_.emplace_back(detail::make_arg<Context>(detail::unwrap(arg.value)));
+    auto pop_one = [](std::vector<basic_format_arg<Context>>* data) {
+      data->pop_back();
+    };
+    std::unique_ptr<std::vector<basic_format_arg<Context>>, decltype(pop_one)>
+        guard{&data_, pop_one};
+    named_info_.push_back({arg.name, static_cast<int>(data_.size() - 2u)});
+    data_[0].value_.named_args = {named_info_.data(), named_info_.size()};
+    guard.release();
   }
 
  public:
   /**
     \rst
-    Adds an argument into the dynamic store for later passing to a formating
+    Adds an argument into the dynamic store for later passing to a formatting
     function.
 
-    Note that custom types and string types (but not string views!) are copied
-    into the store with dynamic memory (in addition to resizing vector).
+    Note that custom types and string types (but not string views) are copied
+    into the store dynamically allocating memory if necessary.
 
     **Example**::
 
@@ -1446,25 +1541,78 @@ class dynamic_format_arg_store
     \endrst
   */
   template <typename T> void push_back(const T& arg) {
-    static_assert(
-        !std::is_base_of<internal::named_arg_base<char_type>, T>::value,
-        "named arguments are not supported yet");
-    if (internal::const_check(need_copy<T>::value))
+    if (detail::const_check(need_copy<T>::value))
       emplace_arg(dynamic_args_.push<stored_type<T>>(arg));
     else
-      emplace_arg(arg);
+      emplace_arg(detail::unwrap(arg));
   }
 
   /**
+    \rst
     Adds a reference to the argument into the dynamic store for later passing to
-    a formating function.
+    a formatting function. Supports named arguments wrapped in
+    ``std::reference_wrapper`` via ``std::ref()``/``std::cref()``.
+
+    **Example**::
+
+      fmt::dynamic_format_arg_store<fmt::format_context> store;
+      char str[] = "1234567890";
+      store.push_back(std::cref(str));
+      int a1_val{42};
+      auto a1 = fmt::arg("a1_", a1_val);
+      store.push_back(std::cref(a1));
+
+      // Changing str affects the output but only for string and custom types.
+      str[0] = 'X';
+
+      std::string result = fmt::vformat("{} and {a1_}");
+      assert(result == "X234567890 and 42");
+    \endrst
   */
   template <typename T> void push_back(std::reference_wrapper<T> arg) {
     static_assert(
-        need_copy<T>::value,
+        detail::is_named_arg<typename std::remove_cv<T>::type>::value ||
+            need_copy<T>::value,
         "objects of built-in types and string views are always copied");
     emplace_arg(arg.get());
   }
+
+  /**
+    Adds named argument into the dynamic store for later passing to a formatting
+    function. ``std::reference_wrapper`` is supported to avoid copying of the
+    argument.
+  */
+  template <typename T>
+  void push_back(const detail::named_arg<char_type, T>& arg) {
+    const char_type* arg_name =
+        dynamic_args_.push<std::basic_string<char_type>>(arg.name).c_str();
+    if (detail::const_check(need_copy<T>::value)) {
+      emplace_arg(
+          fmt::arg(arg_name, dynamic_args_.push<stored_type<T>>(arg.value)));
+    } else {
+      emplace_arg(fmt::arg(arg_name, arg.value));
+    }
+  }
+
+  /** Erase all elements from the store */
+  void clear() {
+    data_.clear();
+    named_info_.clear();
+    dynamic_args_ = detail::dynamic_arg_list();
+  }
+
+  /**
+    \rst
+    Reserves space to store at least *new_cap* arguments including
+    *new_cap_named* named arguments.
+    \endrst
+  */
+  void reserve(size_t new_cap, size_t new_cap_named) {
+    FMT_ASSERT(new_cap >= new_cap_named,
+               "Set of arguments includes set of named arguments");
+    data_.reserve(new_cap);
+    named_info_.reserve(new_cap_named);
+  }
 };
 
 /**
@@ -1483,49 +1631,40 @@ template <typename Context> class basic_format_args {
   using format_arg = basic_format_arg<Context>;
 
  private:
-  // To reduce compiled code size per formatting function call, types of first
-  // max_packed_args arguments are passed in the types_ field.
-  unsigned long long types_;
+  // A descriptor that contains information about formatting arguments.
+  // If the number of arguments is less or equal to max_packed_args then
+  // argument types are passed in the descriptor. This reduces binary code size
+  // per formatting function call.
+  unsigned long long desc_;
   union {
-    // If the number of arguments is less than max_packed_args, the argument
-    // values are stored in values_, otherwise they are stored in args_.
-    // This is done to reduce compiled code size as storing larger objects
+    // If is_packed() returns true then argument values are stored in values_;
+    // otherwise they are stored in args_. This is done to improve cache
+    // locality and reduce compiled code size since storing larger objects
     // may require more code (at least on x86-64) even if the same amount of
     // data is actually copied to stack. It saves ~10% on the bloat test.
-    const internal::value<Context>* values_;
+    const detail::value<Context>* values_;
     const format_arg* args_;
   };
 
-  bool is_packed() const { return (types_ & internal::is_unpacked_bit) == 0; }
-
-  internal::type type(int index) const {
-    int shift = index * internal::packed_arg_bits;
-    unsigned int mask = (1 << internal::packed_arg_bits) - 1;
-    return static_cast<internal::type>((types_ >> shift) & mask);
+  bool is_packed() const { return (desc_ & detail::is_unpacked_bit) == 0; }
+  bool has_named_args() const {
+    return (desc_ & detail::has_named_args_bit) != 0;
   }
 
-  friend class internal::arg_map<Context>;
-
-  void set_data(const internal::value<Context>* values) { values_ = values; }
-  void set_data(const format_arg* args) { args_ = args; }
-
-  format_arg do_get(int index) const {
-    format_arg arg;
-    if (!is_packed()) {
-      auto num_args = max_size();
-      if (index < num_args) arg = args_[index];
-      return arg;
-    }
-    if (index > internal::max_packed_args) return arg;
-    arg.type_ = type(index);
-    if (arg.type_ == internal::type::none_type) return arg;
-    internal::value<Context>& val = arg.value_;
-    val = values_[index];
-    return arg;
+  detail::type type(int index) const {
+    int shift = index * detail::packed_arg_bits;
+    unsigned int mask = (1 << detail::packed_arg_bits) - 1;
+    return static_cast<detail::type>((desc_ >> shift) & mask);
   }
 
+  basic_format_args(unsigned long long desc,
+                    const detail::value<Context>* values)
+      : desc_(desc), values_(values) {}
+  basic_format_args(unsigned long long desc, const format_arg* args)
+      : desc_(desc), args_(args) {}
+
  public:
-  basic_format_args() : types_(0) {}
+  basic_format_args() : desc_(0) {}
 
   /**
    \rst
@@ -1533,10 +1672,8 @@ template <typename Context> class basic_format_args {
    \endrst
    */
   template <typename... Args>
-  basic_format_args(const format_arg_store<Context, Args...>& store)
-      : types_(store.types) {
-    set_data(store.data_);
-  }
+  FMT_INLINE basic_format_args(const format_arg_store<Context, Args...>& store)
+      : basic_format_args(store.desc, store.data_.args()) {}
 
   /**
    \rst
@@ -1544,10 +1681,8 @@ template <typename Context> class basic_format_args {
    `~fmt::dynamic_format_arg_store`.
    \endrst
    */
-  basic_format_args(const dynamic_format_arg_store<Context>& store)
-      : types_(store.get_types()) {
-    set_data(store.data_.data());
-  }
+  FMT_INLINE basic_format_args(const dynamic_format_arg_store<Context>& store)
+      : basic_format_args(store.get_types(), store.data()) {}
 
   /**
    \rst
@@ -1555,22 +1690,42 @@ template <typename Context> class basic_format_args {
    \endrst
    */
   basic_format_args(const format_arg* args, int count)
-      : types_(internal::is_unpacked_bit | internal::to_unsigned(count)) {
-    set_data(args);
-  }
+      : basic_format_args(detail::is_unpacked_bit | detail::to_unsigned(count),
+                          args) {}
 
-  /** Returns the argument at specified index. */
-  format_arg get(int index) const {
-    format_arg arg = do_get(index);
-    if (arg.type_ == internal::type::named_arg_type)
-      arg = arg.value_.named_arg->template deserialize<Context>();
+  /** Returns the argument with the specified id. */
+  format_arg get(int id) const {
+    format_arg arg;
+    if (!is_packed()) {
+      if (id < max_size()) arg = args_[id];
+      return arg;
+    }
+    if (id >= detail::max_packed_args) return arg;
+    arg.type_ = type(id);
+    if (arg.type_ == detail::type::none_type) return arg;
+    arg.value_ = values_[id];
     return arg;
   }
 
+  template <typename Char> format_arg get(basic_string_view<Char> name) const {
+    int id = get_id(name);
+    return id >= 0 ? get(id) : format_arg();
+  }
+
+  template <typename Char> int get_id(basic_string_view<Char> name) const {
+    if (!has_named_args()) return {};
+    const auto& named_args =
+        (is_packed() ? values_[-1] : args_[-1].value_).named_args;
+    for (size_t i = 0; i < named_args.size; ++i) {
+      if (named_args.data[i].name == name) return named_args.data[i].id;
+    }
+    return -1;
+  }
+
   int max_size() const {
-    unsigned long long max_packed = internal::max_packed_args;
+    unsigned long long max_packed = detail::max_packed_args;
     return static_cast<int>(is_packed() ? max_packed
-                                        : types_ & ~internal::is_unpacked_bit);
+                                        : desc_ & ~detail::is_unpacked_bit);
   }
 };
 
@@ -1578,93 +1733,48 @@ template <typename Context> class basic_format_args {
 // It is a separate type rather than an alias to make symbols readable.
 struct format_args : basic_format_args<format_context> {
   template <typename... Args>
-  format_args(Args&&... args)
-      : basic_format_args<format_context>(static_cast<Args&&>(args)...) {}
+  FMT_INLINE format_args(const Args&... args) : basic_format_args(args...) {}
 };
 struct wformat_args : basic_format_args<wformat_context> {
-  template <typename... Args>
-  wformat_args(Args&&... args)
-      : basic_format_args<wformat_context>(static_cast<Args&&>(args)...) {}
+  using basic_format_args::basic_format_args;
 };
 
-template <typename Container> struct is_contiguous : std::false_type {};
-
-template <typename Char>
-struct is_contiguous<std::basic_string<Char>> : std::true_type {};
-
-template <typename Char>
-struct is_contiguous<internal::buffer<Char>> : std::true_type {};
-
-namespace internal {
-
-template <typename OutputIt>
-struct is_contiguous_back_insert_iterator : std::false_type {};
-template <typename Container>
-struct is_contiguous_back_insert_iterator<std::back_insert_iterator<Container>>
-    : is_contiguous<Container> {};
-
-template <typename Char> struct named_arg_base {
-  basic_string_view<Char> name;
-
-  // Serialized value<context>.
-  mutable char data[sizeof(basic_format_arg<buffer_context<Char>>)];
-
-  named_arg_base(basic_string_view<Char> nm) : name(nm) {}
-
-  template <typename Context> basic_format_arg<Context> deserialize() const {
-    basic_format_arg<Context> arg;
-    std::memcpy(&arg, data, sizeof(basic_format_arg<Context>));
-    return arg;
-  }
-};
-
-struct view {};
-
-template <typename T, typename Char>
-struct named_arg : view, named_arg_base<Char> {
-  const T& value;
-
-  named_arg(basic_string_view<Char> name, const T& val)
-      : named_arg_base<Char>(name), value(val) {}
-};
+namespace detail {
 
+// Reports a compile-time error if S is not a valid format string.
 template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
-inline void check_format_string(const S&) {
-#if defined(FMT_ENFORCE_COMPILE_STRING)
+FMT_INLINE void check_format_string(const S&) {
+#ifdef FMT_ENFORCE_COMPILE_STRING
   static_assert(is_compile_string<S>::value,
-                "FMT_ENFORCE_COMPILE_STRING requires all format strings to "
-                "utilize FMT_STRING() or fmt().");
+                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
+                "FMT_STRING.");
 #endif
 }
 template <typename..., typename S, FMT_ENABLE_IF(is_compile_string<S>::value)>
 void check_format_string(S);
 
-template <bool...> struct bool_pack;
-template <bool... Args>
-using all_true =
-    std::is_same<bool_pack<Args..., true>, bool_pack<true, Args...>>;
-
 template <typename... Args, typename S, typename Char = char_t<S>>
 inline format_arg_store<buffer_context<Char>, remove_reference_t<Args>...>
 make_args_checked(const S& format_str,
                   const remove_reference_t<Args>&... args) {
-  static_assert(
-      all_true<(!std::is_base_of<view, remove_reference_t<Args>>::value ||
-                !std::is_reference<Args>::value)...>::value,
-      "passing views as lvalues is disallowed");
+  static_assert(count<(std::is_base_of<view, remove_reference_t<Args>>::value &&
+                       std::is_reference<Args>::value)...>() == 0,
+                "passing views as lvalues is disallowed");
   check_format_string<Args...>(format_str);
   return {args...};
 }
 
-template <typename Char>
+template <typename Char, FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
 std::basic_string<Char> vformat(
     basic_string_view<Char> format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args);
 
+FMT_API std::string vformat(string_view format_str, format_args args);
+
 template <typename Char>
-typename buffer_context<Char>::iterator vformat_to(
+typename FMT_BUFFER_CONTEXT(Char)::iterator vformat_to(
     buffer<Char>& buf, basic_string_view<Char> format_str,
-    basic_format_args<buffer_context<type_identity_t<Char>>> args);
+    basic_format_args<FMT_BUFFER_CONTEXT(type_identity_t<Char>)> args);
 
 template <typename Char, typename Args,
           FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
@@ -1674,58 +1784,38 @@ FMT_API void vprint_mojibake(std::FILE*, string_view, format_args);
 #ifndef _WIN32
 inline void vprint_mojibake(std::FILE*, string_view, format_args) {}
 #endif
-}  // namespace internal
-
-/**
-  \rst
-  Returns a named argument to be used in a formatting function. It should only
-  be used in a call to a formatting function.
-
-  **Example**::
-
-    fmt::print("Elapsed time: {s:.2f} seconds", fmt::arg("s", 1.23));
-  \endrst
- */
-template <typename S, typename T, typename Char = char_t<S>>
-inline internal::named_arg<T, Char> arg(const S& name, const T& arg) {
-  static_assert(internal::is_string<S>::value, "");
-  return {name, arg};
-}
-
-// Disable nested named arguments, e.g. ``arg("a", arg("b", 42))``.
-template <typename S, typename T, typename Char>
-void arg(S, internal::named_arg<T, Char>) = delete;
+}  // namespace detail
 
 /** Formats a string and writes the output to ``out``. */
 // GCC 8 and earlier cannot handle std::back_insert_iterator<Container> with
 // vformat_to<ArgFormatter>(...) overload, so SFINAE on iterator type instead.
-template <typename OutputIt, typename S, typename Char = char_t<S>,
-          FMT_ENABLE_IF(
-              internal::is_contiguous_back_insert_iterator<OutputIt>::value)>
+template <
+    typename OutputIt, typename S, typename Char = char_t<S>,
+    FMT_ENABLE_IF(detail::is_contiguous_back_insert_iterator<OutputIt>::value)>
 OutputIt vformat_to(
     OutputIt out, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
-  using container = remove_reference_t<decltype(internal::get_container(out))>;
-  internal::container_buffer<container> buf((internal::get_container(out)));
-  internal::vformat_to(buf, to_string_view(format_str), args);
+  auto& c = detail::get_container(out);
+  detail::container_buffer<remove_reference_t<decltype(c)>> buf(c);
+  detail::vformat_to(buf, to_string_view(format_str), args);
   return out;
 }
 
 template <typename Container, typename S, typename... Args,
           FMT_ENABLE_IF(
-              is_contiguous<Container>::value&& internal::is_string<S>::value)>
+              is_contiguous<Container>::value&& detail::is_string<S>::value)>
 inline std::back_insert_iterator<Container> format_to(
     std::back_insert_iterator<Container> out, const S& format_str,
     Args&&... args) {
   return vformat_to(out, to_string_view(format_str),
-                    internal::make_args_checked<Args...>(format_str, args...));
+                    detail::make_args_checked<Args...>(format_str, args...));
 }
 
 template <typename S, typename Char = char_t<S>>
-inline std::basic_string<Char> vformat(
+FMT_INLINE std::basic_string<Char> vformat(
     const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
-  return internal::vformat(to_string_view(format_str), args);
+  return detail::vformat(to_string_view(format_str), args);
 }
 
 /**
@@ -1741,10 +1831,9 @@ inline std::basic_string<Char> vformat(
 // Pass char_t as a default template parameter instead of using
 // std::basic_string<char_t<S>> to reduce the symbol size.
 template <typename S, typename... Args, typename Char = char_t<S>>
-inline std::basic_string<Char> format(const S& format_str, Args&&... args) {
-  return internal::vformat(
-      to_string_view(format_str),
-      internal::make_args_checked<Args...>(format_str, args...));
+FMT_INLINE std::basic_string<Char> format(const S& format_str, Args&&... args) {
+  const auto& vargs = detail::make_args_checked<Args...>(format_str, args...);
+  return detail::vformat(to_string_view(format_str), vargs);
 }
 
 FMT_API void vprint(string_view, format_args);
@@ -1763,12 +1852,10 @@ FMT_API void vprint(std::FILE*, string_view, format_args);
  */
 template <typename S, typename... Args, typename Char = char_t<S>>
 inline void print(std::FILE* f, const S& format_str, Args&&... args) {
-  return internal::is_unicode<Char>()
-             ? vprint(f, to_string_view(format_str),
-                      internal::make_args_checked<Args...>(format_str, args...))
-             : internal::vprint_mojibake(
-                   f, to_string_view(format_str),
-                   internal::make_args_checked<Args...>(format_str, args...));
+  const auto& vargs = detail::make_args_checked<Args...>(format_str, args...);
+  return detail::is_unicode<Char>()
+             ? vprint(f, to_string_view(format_str), vargs)
+             : detail::vprint_mojibake(f, to_string_view(format_str), vargs);
 }
 
 /**
@@ -1784,12 +1871,11 @@ inline void print(std::FILE* f, const S& format_str, Args&&... args) {
  */
 template <typename S, typename... Args, typename Char = char_t<S>>
 inline void print(const S& format_str, Args&&... args) {
-  return internal::is_unicode<Char>()
-             ? vprint(to_string_view(format_str),
-                      internal::make_args_checked<Args...>(format_str, args...))
-             : internal::vprint_mojibake(
-                   stdout, to_string_view(format_str),
-                   internal::make_args_checked<Args...>(format_str, args...));
+  const auto& vargs = detail::make_args_checked<Args...>(format_str, args...);
+  return detail::is_unicode<Char>()
+             ? vprint(to_string_view(format_str), vargs)
+             : detail::vprint_mojibake(stdout, to_string_view(format_str),
+                                       vargs);
 }
 FMT_END_NAMESPACE
 
diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h
index f632714d81..d8c9c8a5ee 100644
--- a/src/fmt/format-inl.h
+++ b/src/fmt/format-inl.h
@@ -15,6 +15,7 @@
 #include <cstdarg>
 #include <cstring>  // for std::memmove
 #include <cwchar>
+#include <exception>
 
 #include "format.h"
 #if !defined(FMT_STATIC_THOUSANDS_SEPARATOR)
@@ -22,8 +23,16 @@
 #endif
 
 #ifdef _WIN32
+#  if !defined(NOMINMAX) && !defined(WIN32_LEAN_AND_MEAN)
+#    define NOMINMAX
+#    define WIN32_LEAN_AND_MEAN
+#    include <windows.h>
+#    undef WIN32_LEAN_AND_MEAN
+#    undef NOMINMAX
+#  else
+#    include <windows.h>
+#  endif
 #  include <io.h>
-#  include <windows.h>
 #endif
 
 #ifdef _MSC_VER
@@ -33,15 +42,19 @@
 
 // Dummy implementations of strerror_r and strerror_s called if corresponding
 // system functions are not available.
-inline fmt::internal::null<> strerror_r(int, char*, ...) { return {}; }
-inline fmt::internal::null<> strerror_s(char*, std::size_t, ...) { return {}; }
+inline fmt::detail::null<> strerror_r(int, char*, ...) { return {}; }
+inline fmt::detail::null<> strerror_s(char*, size_t, ...) { return {}; }
 
 FMT_BEGIN_NAMESPACE
-namespace internal {
+namespace detail {
 
 FMT_FUNC void assert_fail(const char* file, int line, const char* message) {
-  print(stderr, "{}:{}: assertion failed: {}", file, line, message);
-  std::abort();
+  // Use unchecked std::fprintf to avoid triggering another assertion when
+  // writing to stderr fails
+  std::fprintf(stderr, "%s:%d: assertion failed: %s", file, line, message);
+  // Chosen instead of std::abort to satisfy Clang in CUDA mode during device
+  // code pass.
+  std::terminate();
 }
 
 #ifndef _MSC_VER
@@ -67,14 +80,14 @@ inline int fmt_snprintf(char* buffer, size_t size, const char* format, ...) {
 //   other  - failure
 // Buffer should be at least of size 1.
 FMT_FUNC int safe_strerror(int error_code, char*& buffer,
-                           std::size_t buffer_size) FMT_NOEXCEPT {
+                           size_t buffer_size) FMT_NOEXCEPT {
   FMT_ASSERT(buffer != nullptr && buffer_size != 0, "invalid buffer");
 
   class dispatcher {
    private:
     int error_code_;
     char*& buffer_;
-    std::size_t buffer_size_;
+    size_t buffer_size_;
 
     // A noop assignment operator to avoid bogus warnings.
     void operator=(const dispatcher&) {}
@@ -97,7 +110,7 @@ FMT_FUNC int safe_strerror(int error_code, char*& buffer,
 
     // Handle the case when strerror_r is not available.
     FMT_MAYBE_UNUSED
-    int handle(internal::null<>) {
+    int handle(detail::null<>) {
       return fallback(strerror_s(buffer_, buffer_size_, error_code_));
     }
 
@@ -111,7 +124,7 @@ FMT_FUNC int safe_strerror(int error_code, char*& buffer,
 
 #if !FMT_MSC_VER
     // Fallback to strerror if strerror_r and strerror_s are not available.
-    int fallback(internal::null<>) {
+    int fallback(detail::null<>) {
       errno = 0;
       buffer_ = strerror(error_code_);
       return errno;
@@ -119,7 +132,7 @@ FMT_FUNC int safe_strerror(int error_code, char*& buffer,
 #endif
 
    public:
-    dispatcher(int err_code, char*& buf, std::size_t buf_size)
+    dispatcher(int err_code, char*& buf, size_t buf_size)
         : error_code_(err_code), buffer_(buf), buffer_size_(buf_size) {}
 
     int run() { return handle(strerror_r(error_code_, buffer_, buffer_size_)); }
@@ -127,7 +140,7 @@ FMT_FUNC int safe_strerror(int error_code, char*& buffer,
   return dispatcher(error_code, buffer, buffer_size).run();
 }
 
-FMT_FUNC void format_error_code(internal::buffer<char>& out, int error_code,
+FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
                                 string_view message) FMT_NOEXCEPT {
   // Report error code making sure that the output fits into
   // inline_buffer_size to avoid dynamic memory allocation and potential
@@ -136,20 +149,17 @@ FMT_FUNC void format_error_code(internal::buffer<char>& out, int error_code,
   static const char SEP[] = ": ";
   static const char ERROR_STR[] = "error ";
   // Subtract 2 to account for terminating null characters in SEP and ERROR_STR.
-  std::size_t error_code_size = sizeof(SEP) + sizeof(ERROR_STR) - 2;
+  size_t error_code_size = sizeof(SEP) + sizeof(ERROR_STR) - 2;
   auto abs_value = static_cast<uint32_or_64_or_128_t<int>>(error_code);
-  if (internal::is_negative(error_code)) {
+  if (detail::is_negative(error_code)) {
     abs_value = 0 - abs_value;
     ++error_code_size;
   }
-  error_code_size += internal::to_unsigned(internal::count_digits(abs_value));
-  internal::writer w(out);
-  if (message.size() <= inline_buffer_size - error_code_size) {
-    w.write(message);
-    w.write(SEP);
-  }
-  w.write(ERROR_STR);
-  w.write(error_code);
+  error_code_size += detail::to_unsigned(detail::count_digits(abs_value));
+  auto it = std::back_inserter(out);
+  if (message.size() <= inline_buffer_size - error_code_size)
+    format_to(it, "{}{}", message, SEP);
+  format_to(it, "{}{}", ERROR_STR, error_code);
   assert(out.size() <= inline_buffer_size);
 }
 
@@ -168,10 +178,10 @@ FMT_FUNC void fwrite_fully(const void* ptr, size_t size, size_t count,
   size_t written = std::fwrite(ptr, size, count, stream);
   if (written < count) FMT_THROW(system_error(errno, "cannot write to file"));
 }
-}  // namespace internal
+}  // namespace detail
 
 #if !defined(FMT_STATIC_THOUSANDS_SEPARATOR)
-namespace internal {
+namespace detail {
 
 template <typename Locale>
 locale_ref::locale_ref(const Locale& loc) : locale_(&loc) {
@@ -194,18 +204,16 @@ template <typename Char> FMT_FUNC Char decimal_point_impl(locale_ref loc) {
   return std::use_facet<std::numpunct<Char>>(loc.get<std::locale>())
       .decimal_point();
 }
-}  // namespace internal
+}  // namespace detail
 #else
 template <typename Char>
-FMT_FUNC std::string internal::grouping_impl(locale_ref) {
+FMT_FUNC std::string detail::grouping_impl(locale_ref) {
   return "\03";
 }
-template <typename Char>
-FMT_FUNC Char internal::thousands_sep_impl(locale_ref) {
+template <typename Char> FMT_FUNC Char detail::thousands_sep_impl(locale_ref) {
   return FMT_STATIC_THOUSANDS_SEPARATOR;
 }
-template <typename Char>
-FMT_FUNC Char internal::decimal_point_impl(locale_ref) {
+template <typename Char> FMT_FUNC Char detail::decimal_point_impl(locale_ref) {
   return '.';
 }
 #endif
@@ -222,9 +230,9 @@ FMT_FUNC void system_error::init(int err_code, string_view format_str,
   base = std::runtime_error(to_string(buffer));
 }
 
-namespace internal {
+namespace detail {
 
-template <> FMT_FUNC int count_digits<4>(internal::fallback_uintptr n) {
+template <> FMT_FUNC int count_digits<4>(detail::fallback_uintptr n) {
   // fallback_uintptr is always stored in little endian.
   int i = static_cast<int>(sizeof(void*)) - 1;
   while (i > 0 && n.value[i] == 0) --i;
@@ -233,12 +241,27 @@ template <> FMT_FUNC int count_digits<4>(internal::fallback_uintptr n) {
 }
 
 template <typename T>
-const char basic_data<T>::digits[] =
-    "0001020304050607080910111213141516171819"
-    "2021222324252627282930313233343536373839"
-    "4041424344454647484950515253545556575859"
-    "6061626364656667686970717273747576777879"
-    "8081828384858687888990919293949596979899";
+const typename basic_data<T>::digit_pair basic_data<T>::digits[] = {
+    {'0', '0'},  {'0', '1'},  {'0', '2'},  {'0', '3'},  {'0', '4'},
+    {'0', '5'},  {'0', '6'},  {'0', '7'},  {'0', '8'},  {'0', '9'},
+    {'1', '0'},  {'1', '1'},  {'1', '2'},  {'1', '3'},  {'1', '4'},
+    {'1', '5'},  {'1', '6'},  {'1', '7'},  {'1', '8'},  {'1', '9'},
+    {'2', '0'},  {'2', '1'},  {'2', '2'},  {'2', '3'},  {'2', '4'},
+    {'2', '5'},  {'2', '6'},  {'2', '7'},  {'2', '8'},  {'2', '9'},
+    {'3', '0'},  {'3', '1'},  {'3', '2'},  {'3', '3'},  {'3', '4'},
+    {'3', '5'},  {'3', '6'},  {'3', '7'},  {'3', '8'},  {'3', '9'},
+    {'4', '0'},  {'4', '1'},  {'4', '2'},  {'4', '3'},  {'4', '4'},
+    {'4', '5'},  {'4', '6'},  {'4', '7'},  {'4', '8'},  {'4', '9'},
+    {'5', '0'},  {'5', '1'},  {'5', '2'},  {'5', '3'},  {'5', '4'},
+    {'5', '5'},  {'5', '6'},  {'5', '7'},  {'5', '8'},  {'5', '9'},
+    {'6', '0'},  {'6', '1'},  {'6', '2'},  {'6', '3'},  {'6', '4'},
+    {'6', '5'},  {'6', '6'},  {'6', '7'},  {'6', '8'},  {'6', '9'},
+    {'7', '0'},  {'7', '1'},  {'7', '2'},  {'7', '3'},  {'7', '4'},
+    {'7', '5'},  {'7', '6'},  {'7', '7'},  {'7', '8'},  {'7', '9'},
+    {'8', '0'},  {'8', '1'},  {'8', '2'},  {'8', '3'},  {'8', '4'},
+    {'8', '5'},  {'8', '6'},  {'8', '7'},  {'8', '8'},  {'8', '9'},
+    {'9', '0'},  {'9', '1'},  {'9', '2'},  {'9', '3'},  {'9', '4'},
+    {'9', '5'},  {'9', '6'},  {'9', '7'},  {'9', '8'},  {'9', '9'}};
 
 template <typename T>
 const char basic_data<T>::hex_digits[] = "0123456789abcdef";
@@ -317,6 +340,10 @@ const char basic_data<T>::background_color[] = "\x1b[48;2;";
 template <typename T> const char basic_data<T>::reset_color[] = "\x1b[0m";
 template <typename T> const wchar_t basic_data<T>::wreset_color[] = L"\x1b[0m";
 template <typename T> const char basic_data<T>::signs[] = {0, '-', '+', ' '};
+template <typename T>
+const char basic_data<T>::left_padding_shifts[] = {31, 31, 0, 1, 0};
+template <typename T>
+const char basic_data<T>::right_padding_shifts[] = {0, 31, 0, 1, 0};
 
 template <typename T> struct bits {
   static FMT_CONSTEXPR_DECL const int value =
@@ -576,9 +603,10 @@ class bigint {
   void operator=(const bigint&) = delete;
 
   void assign(const bigint& other) {
-    bigits_.resize(other.bigits_.size());
+    auto size = other.bigits_.size();
+    bigits_.resize(size);
     auto data = other.bigits_.data();
-    std::copy(data, data + other.bigits_.size(), bigits_.data());
+    std::copy(data, data + size, make_checked(bigits_.data(), size));
     exp_ = other.exp_;
   }
 
@@ -594,7 +622,7 @@ class bigint {
 
   int num_bigits() const { return static_cast<int>(bigits_.size()) + exp_; }
 
-  bigint& operator<<=(int shift) {
+  FMT_NOINLINE bigint& operator<<=(int shift) {
     assert(shift >= 0);
     exp_ += shift / bigit_bits;
     shift %= bigit_bits;
@@ -1125,7 +1153,7 @@ int snprintf_float(T value, int precision, float_specs specs,
     precision = (precision >= 0 ? precision : 6) - 1;
 
   // Build the format string.
-  enum { max_format_size = 7 };  // Ths longest format is "%#.*Le".
+  enum { max_format_size = 7 };  // The longest format is "%#.*Le".
   char format[max_format_size];
   char* format_ptr = format;
   *format_ptr++ = '%';
@@ -1145,13 +1173,13 @@ int snprintf_float(T value, int precision, float_specs specs,
   for (;;) {
     auto begin = buf.data() + offset;
     auto capacity = buf.capacity() - offset;
-#ifdef FUZZING_BUILD_MODE_UNSAFE_FOR_PRODUCTION
+#ifdef FMT_FUZZ
     if (precision > 100000)
       throw std::runtime_error(
           "fuzz mode - avoid large allocation inside snprintf");
 #endif
     // Suppress the warning about a nonliteral format string.
-    // Cannot use auto becase of a bug in MinGW (#1532).
+    // Cannot use auto because of a bug in MinGW (#1532).
     int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
     int result = precision >= 0
                      ? snprintf_ptr(begin, capacity, format, precision, value)
@@ -1268,14 +1296,14 @@ FMT_FUNC const char* utf8_decode(const char* buf, uint32_t* c, int* e) {
 
   return next;
 }
-}  // namespace internal
+}  // namespace detail
 
-template <> struct formatter<internal::bigint> {
+template <> struct formatter<detail::bigint> {
   format_parse_context::iterator parse(format_parse_context& ctx) {
     return ctx.begin();
   }
 
-  format_context::iterator format(const internal::bigint& n,
+  format_context::iterator format(const detail::bigint& n,
                                   format_context& ctx) {
     auto out = ctx.out();
     bool first = true;
@@ -1289,12 +1317,12 @@ template <> struct formatter<internal::bigint> {
       out = format_to(out, "{:08x}", value);
     }
     if (n.exp_ > 0)
-      out = format_to(out, "p{}", n.exp_ * internal::bigint::bigit_bits);
+      out = format_to(out, "p{}", n.exp_ * detail::bigint::bigit_bits);
     return out;
   }
 };
 
-FMT_FUNC internal::utf8_to_utf16::utf8_to_utf16(string_view s) {
+FMT_FUNC detail::utf8_to_utf16::utf8_to_utf16(string_view s) {
   auto transcode = [this](const char* p) {
     auto cp = uint32_t();
     auto error = 0;
@@ -1325,7 +1353,7 @@ FMT_FUNC internal::utf8_to_utf16::utf8_to_utf16(string_view s) {
   buffer_.push_back(0);
 }
 
-FMT_FUNC void format_system_error(internal::buffer<char>& out, int error_code,
+FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
                                   string_view message) FMT_NOEXCEPT {
   FMT_TRY {
     memory_buffer buf;
@@ -1333,12 +1361,9 @@ FMT_FUNC void format_system_error(internal::buffer<char>& out, int error_code,
     for (;;) {
       char* system_message = &buf[0];
       int result =
-          internal::safe_strerror(error_code, system_message, buf.size());
+          detail::safe_strerror(error_code, system_message, buf.size());
       if (result == 0) {
-        internal::writer w(out);
-        w.write(message);
-        w.write(": ");
-        w.write(system_message);
+        format_to(std::back_inserter(out), "{}: {}", message, system_message);
         return;
       }
       if (result != ERANGE)
@@ -1350,7 +1375,7 @@ FMT_FUNC void format_system_error(internal::buffer<char>& out, int error_code,
   format_error_code(out, error_code, message);
 }
 
-FMT_FUNC void internal::error_handler::on_error(const char* message) {
+FMT_FUNC void detail::error_handler::on_error(const char* message) {
   FMT_THROW(format_error(message));
 }
 
@@ -1359,14 +1384,39 @@ FMT_FUNC void report_system_error(int error_code,
   report_error(format_system_error, error_code, message);
 }
 
+struct stringifier {
+  template <typename T> FMT_INLINE std::string operator()(T value) const {
+    return to_string(value);
+  }
+  std::string operator()(basic_format_arg<format_context>::handle h) const {
+    memory_buffer buf;
+    detail::buffer<char>& base = buf;
+    format_parse_context parse_ctx({});
+    format_context format_ctx(std::back_inserter(base), {}, {});
+    h.format(parse_ctx, format_ctx);
+    return to_string(buf);
+  }
+};
+
+FMT_FUNC std::string detail::vformat(string_view format_str, format_args args) {
+  if (format_str.size() == 2 && equal2(format_str.data(), "{}")) {
+    auto arg = args.get(0);
+    if (!arg) error_handler().on_error("argument not found");
+    return visit_format_arg(stringifier(), arg);
+  }
+  memory_buffer buffer;
+  detail::vformat_to(buffer, format_str, args);
+  return to_string(buffer);
+}
+
 FMT_FUNC void vprint(std::FILE* f, string_view format_str, format_args args) {
   memory_buffer buffer;
-  internal::vformat_to(buffer, format_str,
-                       basic_format_args<buffer_context<char>>(args));
+  detail::vformat_to(buffer, format_str,
+                     basic_format_args<buffer_context<char>>(args));
 #ifdef _WIN32
   auto fd = _fileno(f);
   if (_isatty(fd)) {
-    internal::utf8_to_utf16 u16(string_view(buffer.data(), buffer.size()));
+    detail::utf8_to_utf16 u16(string_view(buffer.data(), buffer.size()));
     auto written = DWORD();
     if (!WriteConsoleW(reinterpret_cast<HANDLE>(_get_osfhandle(fd)),
                        u16.c_str(), static_cast<DWORD>(u16.size()), &written,
@@ -1376,16 +1426,16 @@ FMT_FUNC void vprint(std::FILE* f, string_view format_str, format_args args) {
     return;
   }
 #endif
-  internal::fwrite_fully(buffer.data(), 1, buffer.size(), f);
+  detail::fwrite_fully(buffer.data(), 1, buffer.size(), f);
 }
 
 #ifdef _WIN32
 // Print assuming legacy (non-Unicode) encoding.
-FMT_FUNC void internal::vprint_mojibake(std::FILE* f, string_view format_str,
-                                        format_args args) {
+FMT_FUNC void detail::vprint_mojibake(std::FILE* f, string_view format_str,
+                                      format_args args) {
   memory_buffer buffer;
-  internal::vformat_to(buffer, format_str,
-                       basic_format_args<buffer_context<char>>(args));
+  detail::vformat_to(buffer, format_str,
+                     basic_format_args<buffer_context<char>>(args));
   fwrite_fully(buffer.data(), 1, buffer.size(), f);
 }
 #endif
diff --git a/src/fmt/format.h b/src/fmt/format.h
index 645e0630cd..b1ba07136f 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -43,10 +43,6 @@
 
 #include "core.h"
 
-#ifdef FMT_DEPRECATED_INCLUDE_OS
-#  include "os.h"
-#endif
-
 #ifdef __INTEL_COMPILER
 #  define FMT_ICC_VERSION __INTEL_COMPILER
 #elif defined(__ICL)
@@ -74,9 +70,10 @@
 #endif
 
 #if __cplusplus == 201103L || __cplusplus == 201402L
-#  if defined(__clang__) && !defined(__INTEL_COMPILER)
+#  if defined(__clang__)
 #    define FMT_FALLTHROUGH [[clang::fallthrough]]
-#  elif FMT_GCC_VERSION >= 700 && !defined(__PGI) && !defined(__INTEL_COMPILER)
+#  elif FMT_GCC_VERSION >= 700 && !defined(__PGI) && \
+      (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
 #    define FMT_FALLTHROUGH [[gnu::fallthrough]]
 #  else
 #    define FMT_FALLTHROUGH
@@ -88,20 +85,28 @@
 #  define FMT_FALLTHROUGH
 #endif
 
+#ifndef FMT_MAYBE_UNUSED
+#  if FMT_HAS_CPP17_ATTRIBUTE(maybe_unused)
+#    define FMT_MAYBE_UNUSED [[maybe_unused]]
+#  else
+#    define FMT_MAYBE_UNUSED
+#  endif
+#endif
+
 #ifndef FMT_THROW
 #  if FMT_EXCEPTIONS
 #    if FMT_MSC_VER || FMT_NVCC
 FMT_BEGIN_NAMESPACE
-namespace internal {
+namespace detail {
 template <typename Exception> inline void do_throw(const Exception& x) {
   // Silence unreachable code warnings in MSVC and NVCC because these
   // are nearly impossible to fix in a generic code.
   volatile bool b = true;
   if (b) throw x;
 }
-}  // namespace internal
+}  // namespace detail
 FMT_END_NAMESPACE
-#      define FMT_THROW(x) internal::do_throw(x)
+#      define FMT_THROW(x) detail::do_throw(x)
 #    else
 #      define FMT_THROW(x) throw x
 #    endif
@@ -123,11 +128,10 @@ FMT_END_NAMESPACE
 #endif
 
 #ifndef FMT_USE_USER_DEFINED_LITERALS
-// For Intel and NVIDIA compilers both they and the system gcc/msc support UDLs.
-#  if (FMT_HAS_FEATURE(cxx_user_literals) || FMT_GCC_VERSION >= 407 ||      \
-       FMT_MSC_VER >= 1900) &&                                              \
-      (!(FMT_ICC_VERSION || FMT_CUDA_VERSION) || FMT_ICC_VERSION >= 1500 || \
-       FMT_CUDA_VERSION >= 700)
+// EDG based compilers (Intel, NVIDIA, Elbrus, etc), GCC and MSVC support UDLs.
+#  if (FMT_HAS_FEATURE(cxx_user_literals) || FMT_GCC_VERSION >= 407 || \
+       FMT_MSC_VER >= 1900) &&                                         \
+      (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= /* UDL feature */ 480)
 #    define FMT_USE_USER_DEFINED_LITERALS 1
 #  else
 #    define FMT_USE_USER_DEFINED_LITERALS 0
@@ -135,12 +139,11 @@ FMT_END_NAMESPACE
 #endif
 
 #ifndef FMT_USE_UDL_TEMPLATE
-// EDG front end based compilers (icc, nvcc) and GCC < 6.4 do not propertly
+// EDG frontend based compilers (icc, nvcc, etc) and GCC < 6.4 do not properly
 // support UDL templates and GCC >= 9 warns about them.
-#  if FMT_USE_USER_DEFINED_LITERALS && FMT_ICC_VERSION == 0 && \
-      FMT_CUDA_VERSION == 0 &&                                 \
-      ((FMT_GCC_VERSION >= 604 && FMT_GCC_VERSION <= 900 &&    \
-        __cplusplus >= 201402L) ||                             \
+#  if FMT_USE_USER_DEFINED_LITERALS &&                         \
+      (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 501) && \
+      ((FMT_GCC_VERSION >= 604 && __cplusplus >= 201402L) ||   \
        FMT_CLANG_VERSION >= 304)
 #    define FMT_USE_UDL_TEMPLATE 1
 #  else
@@ -176,7 +179,7 @@ FMT_END_NAMESPACE
 #  include <intrin.h>  // _BitScanReverse, _BitScanReverse64
 
 FMT_BEGIN_NAMESPACE
-namespace internal {
+namespace detail {
 // Avoid Clang with Microsoft CodeGen's -Wunknown-pragmas warning.
 #  ifndef __clang__
 #    pragma intrinsic(_BitScanReverse)
@@ -189,10 +192,10 @@ inline uint32_t clz(uint32_t x) {
   // Static analysis complains about using uninitialized data
   // "r", but the only way that can happen is if "x" is 0,
   // which the callers guarantee to not happen.
-#  pragma warning(suppress : 6102)
+  FMT_SUPPRESS_MSC_WARNING(6102)
   return 31 - r;
 }
-#  define FMT_BUILTIN_CLZ(n) internal::clz(n)
+#  define FMT_BUILTIN_CLZ(n) detail::clz(n)
 
 #  if defined(_WIN64) && !defined(__clang__)
 #    pragma intrinsic(_BitScanReverse64)
@@ -214,26 +217,21 @@ inline uint32_t clzll(uint64_t x) {
   // Static analysis complains about using uninitialized data
   // "r", but the only way that can happen is if "x" is 0,
   // which the callers guarantee to not happen.
-#  pragma warning(suppress : 6102)
+  FMT_SUPPRESS_MSC_WARNING(6102)
   return 63 - r;
 }
-#  define FMT_BUILTIN_CLZLL(n) internal::clzll(n)
-}  // namespace internal
+#  define FMT_BUILTIN_CLZLL(n) detail::clzll(n)
+}  // namespace detail
 FMT_END_NAMESPACE
 #endif
 
 // Enable the deprecated numeric alignment.
-#ifndef FMT_NUMERIC_ALIGN
-#  define FMT_NUMERIC_ALIGN 1
-#endif
-
-// Enable the deprecated percent specifier.
-#ifndef FMT_DEPRECATED_PERCENT
-#  define FMT_DEPRECATED_PERCENT 0
+#ifndef FMT_DEPRECATED_NUMERIC_ALIGN
+#  define FMT_DEPRECATED_NUMERIC_ALIGN 0
 #endif
 
 FMT_BEGIN_NAMESPACE
-namespace internal {
+namespace detail {
 
 // An equivalent of `*reinterpret_cast<Dest*>(&source)` that doesn't have
 // undefined behavior (e.g. due to type aliasing).
@@ -285,14 +283,31 @@ template <typename T> constexpr T max_value() {
 template <typename T> constexpr int num_bits() {
   return std::numeric_limits<T>::digits;
 }
+// std::numeric_limits<T>::digits may return 0 for 128-bit ints.
+template <> constexpr int num_bits<int128_t>() { return 128; }
+template <> constexpr int num_bits<uint128_t>() { return 128; }
 template <> constexpr int num_bits<fallback_uintptr>() {
   return static_cast<int>(sizeof(void*) *
                           std::numeric_limits<unsigned char>::digits);
 }
 
+FMT_INLINE void assume(bool condition) {
+  (void)condition;
+#if FMT_HAS_BUILTIN(__builtin_assume)
+  __builtin_assume(condition);
+#endif
+}
+
+// A workaround for gcc 4.8 to make void_t work in a SFINAE context.
+template <typename... Ts> struct void_t_impl { using type = void; };
+
+template <typename... Ts>
+using void_t = typename detail::void_t_impl<Ts...>::type;
+
 // An approximation of iterator_t for pre-C++20 systems.
 template <typename T>
 using iterator_t = decltype(std::begin(std::declval<T&>()));
+template <typename T> using sentinel_t = decltype(std::end(std::declval<T&>()));
 
 // Detect the iterator category of *any* given type in a SFINAE-friendly way.
 // Unfortunately, older implementations of std::iterator_traits are not safe
@@ -339,25 +354,39 @@ inline typename Container::value_type* get_data(Container& c) {
 #if defined(_SECURE_SCL) && _SECURE_SCL
 // Make a checked iterator to avoid MSVC warnings.
 template <typename T> using checked_ptr = stdext::checked_array_iterator<T*>;
-template <typename T> checked_ptr<T> make_checked(T* p, std::size_t size) {
+template <typename T> checked_ptr<T> make_checked(T* p, size_t size) {
   return {p, size};
 }
 #else
 template <typename T> using checked_ptr = T*;
-template <typename T> inline T* make_checked(T* p, std::size_t) { return p; }
+template <typename T> inline T* make_checked(T* p, size_t) { return p; }
 #endif
 
 template <typename Container, FMT_ENABLE_IF(is_contiguous<Container>::value)>
-inline checked_ptr<typename Container::value_type> reserve(
-    std::back_insert_iterator<Container>& it, std::size_t n) {
+#if FMT_CLANG_VERSION
+__attribute__((no_sanitize("undefined")))
+#endif
+inline checked_ptr<typename Container::value_type>
+reserve(std::back_insert_iterator<Container> it, size_t n) {
   Container& c = get_container(it);
-  std::size_t size = c.size();
+  size_t size = c.size();
   c.resize(size + n);
   return make_checked(get_data(c) + size, n);
 }
 
+template <typename Iterator> inline Iterator& reserve(Iterator& it, size_t) {
+  return it;
+}
+
+template <typename Container, FMT_ENABLE_IF(is_contiguous<Container>::value)>
+inline std::back_insert_iterator<Container> base_iterator(
+    std::back_insert_iterator<Container>& it,
+    checked_ptr<typename Container::value_type>) {
+  return it;
+}
+
 template <typename Iterator>
-inline Iterator& reserve(Iterator& it, std::size_t) {
+inline Iterator base_iterator(Iterator, Iterator it) {
   return it;
 }
 
@@ -365,7 +394,7 @@ inline Iterator& reserve(Iterator& it, std::size_t) {
 // discards them.
 class counting_iterator {
  private:
-  std::size_t count_;
+  size_t count_;
 
  public:
   using iterator_category = std::output_iterator_tag;
@@ -380,7 +409,7 @@ class counting_iterator {
 
   counting_iterator() : count_(0) {}
 
-  std::size_t count() const { return count_; }
+  size_t count() const { return count_; }
 
   counting_iterator& operator++() {
     ++count_;
@@ -399,10 +428,10 @@ class counting_iterator {
 template <typename OutputIt> class truncating_iterator_base {
  protected:
   OutputIt out_;
-  std::size_t limit_;
-  std::size_t count_;
+  size_t limit_;
+  size_t count_;
 
-  truncating_iterator_base(OutputIt out, std::size_t limit)
+  truncating_iterator_base(OutputIt out, size_t limit)
       : out_(out), limit_(limit), count_(0) {}
 
  public:
@@ -415,7 +444,7 @@ template <typename OutputIt> class truncating_iterator_base {
       truncating_iterator_base;  // Mark iterator as checked.
 
   OutputIt base() const { return out_; }
-  std::size_t count() const { return count_; }
+  size_t count() const { return count_; }
 };
 
 // An output iterator that truncates the output and counts the number of objects
@@ -433,7 +462,7 @@ class truncating_iterator<OutputIt, std::false_type>
  public:
   using value_type = typename truncating_iterator_base<OutputIt>::value_type;
 
-  truncating_iterator(OutputIt out, std::size_t limit)
+  truncating_iterator(OutputIt out, size_t limit)
       : truncating_iterator_base<OutputIt>(out, limit) {}
 
   truncating_iterator& operator++() {
@@ -456,7 +485,7 @@ template <typename OutputIt>
 class truncating_iterator<OutputIt, std::true_type>
     : public truncating_iterator_base<OutputIt> {
  public:
-  truncating_iterator(OutputIt out, std::size_t limit)
+  truncating_iterator(OutputIt out, size_t limit)
       : truncating_iterator_base<OutputIt>(out, limit) {}
 
   template <typename T> truncating_iterator& operator=(T val) {
@@ -469,22 +498,6 @@ class truncating_iterator<OutputIt, std::true_type>
   truncating_iterator& operator*() { return *this; }
 };
 
-// A range with the specified output iterator and value type.
-template <typename OutputIt, typename T = typename OutputIt::value_type>
-class output_range {
- private:
-  OutputIt it_;
-
- public:
-  using value_type = T;
-  using iterator = OutputIt;
-  struct sentinel {};
-
-  explicit output_range(OutputIt it) : it_(it) {}
-  OutputIt begin() const { return it_; }
-  sentinel end() const { return {}; }  // Sentinel is not used yet.
-};
-
 template <typename Char>
 inline size_t count_code_points(basic_string_view<Char> s) {
   return s.size();
@@ -523,8 +536,6 @@ inline size_t code_point_index(basic_string_view<char8_type> s, size_t n) {
   return s.size();
 }
 
-inline char8_type to_char8_t(char c) { return static_cast<char8_type>(c); }
-
 template <typename InputIt, typename OutChar>
 using needs_conversion = bool_constant<
     std::is_same<typename std::iterator_traits<InputIt>::value_type,
@@ -540,7 +551,8 @@ OutputIt copy_str(InputIt begin, InputIt end, OutputIt it) {
 template <typename OutChar, typename InputIt, typename OutputIt,
           FMT_ENABLE_IF(needs_conversion<InputIt, OutChar>::value)>
 OutputIt copy_str(InputIt begin, InputIt end, OutputIt it) {
-  return std::transform(begin, end, it, to_char8_t);
+  return std::transform(begin, end, it,
+                        [](char c) { return static_cast<char8_type>(c); });
 }
 
 #ifndef FMT_USE_GRISU
@@ -555,43 +567,13 @@ template <typename T> constexpr bool use_grisu() {
 template <typename T>
 template <typename U>
 void buffer<T>::append(const U* begin, const U* end) {
-  std::size_t new_size = size_ + to_unsigned(end - begin);
+  size_t new_size = size_ + to_unsigned(end - begin);
   reserve(new_size);
-  std::uninitialized_copy(begin, end, make_checked(ptr_, capacity_) + size_);
+  std::uninitialized_copy(begin, end,
+                          make_checked(ptr_ + size_, capacity_ - size_));
   size_ = new_size;
 }
-}  // namespace internal
-
-// A range with an iterator appending to a buffer.
-template <typename T>
-class buffer_range : public internal::output_range<
-                         std::back_insert_iterator<internal::buffer<T>>, T> {
- public:
-  using iterator = std::back_insert_iterator<internal::buffer<T>>;
-  using internal::output_range<iterator, T>::output_range;
-  buffer_range(internal::buffer<T>& buf)
-      : internal::output_range<iterator, T>(std::back_inserter(buf)) {}
-};
-
-class FMT_DEPRECATED u8string_view
-    : public basic_string_view<internal::char8_type> {
- public:
-  u8string_view(const char* s)
-      : basic_string_view<internal::char8_type>(
-            reinterpret_cast<const internal::char8_type*>(s)) {}
-  u8string_view(const char* s, size_t count) FMT_NOEXCEPT
-      : basic_string_view<internal::char8_type>(
-            reinterpret_cast<const internal::char8_type*>(s), count) {}
-};
-
-#if FMT_USE_USER_DEFINED_LITERALS
-inline namespace literals {
-FMT_DEPRECATED inline basic_string_view<internal::char8_type> operator"" _u(
-    const char* s, std::size_t n) {
-  return {reinterpret_cast<const internal::char8_type*>(s), n};
-}
-}  // namespace literals
-#endif
+}  // namespace detail
 
 // The number of characters to store in the basic_memory_buffer object itself
 // to avoid dynamic memory allocation.
@@ -626,27 +608,30 @@ enum { inline_buffer_size = 500 };
   The output can be converted to an ``std::string`` with ``to_string(out)``.
   \endrst
  */
-template <typename T, std::size_t SIZE = inline_buffer_size,
+template <typename T, size_t SIZE = inline_buffer_size,
           typename Allocator = std::allocator<T>>
-class basic_memory_buffer : private Allocator, public internal::buffer<T> {
+class basic_memory_buffer : public detail::buffer<T> {
  private:
   T store_[SIZE];
 
+  // Don't inherit from Allocator avoid generating type_info for it.
+  Allocator alloc_;
+
   // Deallocate memory allocated by the buffer.
   void deallocate() {
     T* data = this->data();
-    if (data != store_) Allocator::deallocate(data, this->capacity());
+    if (data != store_) alloc_.deallocate(data, this->capacity());
   }
 
  protected:
-  void grow(std::size_t size) FMT_OVERRIDE;
+  void grow(size_t size) FMT_OVERRIDE;
 
  public:
   using value_type = T;
   using const_reference = const T&;
 
   explicit basic_memory_buffer(const Allocator& alloc = Allocator())
-      : Allocator(alloc) {
+      : alloc_(alloc) {
     this->set(store_, SIZE);
   }
   ~basic_memory_buffer() FMT_OVERRIDE { deallocate(); }
@@ -654,14 +639,13 @@ class basic_memory_buffer : private Allocator, public internal::buffer<T> {
  private:
   // Move data from other to this buffer.
   void move(basic_memory_buffer& other) {
-    Allocator &this_alloc = *this, &other_alloc = other;
-    this_alloc = std::move(other_alloc);
+    alloc_ = std::move(other.alloc_);
     T* data = other.data();
-    std::size_t size = other.size(), capacity = other.capacity();
+    size_t size = other.size(), capacity = other.capacity();
     if (data == other.store_) {
       this->set(store_, capacity);
       std::uninitialized_copy(other.store_, other.store_ + size,
-                              internal::make_checked(store_, capacity));
+                              detail::make_checked(store_, capacity));
     } else {
       this->set(data, capacity);
       // Set pointer to the inline array so that delete is not called
@@ -693,32 +677,37 @@ class basic_memory_buffer : private Allocator, public internal::buffer<T> {
   }
 
   // Returns a copy of the allocator associated with this buffer.
-  Allocator get_allocator() const { return *this; }
+  Allocator get_allocator() const { return alloc_; }
 };
 
-template <typename T, std::size_t SIZE, typename Allocator>
-void basic_memory_buffer<T, SIZE, Allocator>::grow(std::size_t size) {
-#ifdef FUZZING_BUILD_MODE_UNSAFE_FOR_PRODUCTION
-  if (size > 1000) throw std::runtime_error("fuzz mode - won't grow that much");
+template <typename T, size_t SIZE, typename Allocator>
+void basic_memory_buffer<T, SIZE, Allocator>::grow(size_t size) {
+#ifdef FMT_FUZZ
+  if (size > 5000) throw std::runtime_error("fuzz mode - won't grow that much");
 #endif
-  std::size_t old_capacity = this->capacity();
-  std::size_t new_capacity = old_capacity + old_capacity / 2;
+  size_t old_capacity = this->capacity();
+  size_t new_capacity = old_capacity + old_capacity / 2;
   if (size > new_capacity) new_capacity = size;
   T* old_data = this->data();
-  T* new_data = std::allocator_traits<Allocator>::allocate(*this, new_capacity);
+  T* new_data =
+      std::allocator_traits<Allocator>::allocate(alloc_, new_capacity);
   // The following code doesn't throw, so the raw pointer above doesn't leak.
   std::uninitialized_copy(old_data, old_data + this->size(),
-                          internal::make_checked(new_data, new_capacity));
+                          detail::make_checked(new_data, new_capacity));
   this->set(new_data, new_capacity);
   // deallocate must not throw according to the standard, but even if it does,
   // the buffer already uses the new storage and will deallocate it in
   // destructor.
-  if (old_data != store_) Allocator::deallocate(old_data, old_capacity);
+  if (old_data != store_) alloc_.deallocate(old_data, old_capacity);
 }
 
 using memory_buffer = basic_memory_buffer<char>;
 using wmemory_buffer = basic_memory_buffer<wchar_t>;
 
+template <typename T, size_t SIZE, typename Allocator>
+struct is_contiguous<basic_memory_buffer<T, SIZE, Allocator>> : std::true_type {
+};
+
 /** A formatting error such as invalid format string. */
 FMT_CLASS_API
 class FMT_API format_error : public std::runtime_error {
@@ -733,7 +722,7 @@ class FMT_API format_error : public std::runtime_error {
   ~format_error() FMT_NOEXCEPT FMT_OVERRIDE;
 };
 
-namespace internal {
+namespace detail {
 
 // Returns true if value is negative, false otherwise.
 // Same as `value < 0` but doesn't produce warnings if T is an unsigned type.
@@ -757,8 +746,8 @@ FMT_CONSTEXPR bool is_supported_floating_point(T) {
 // represent all values of T.
 template <typename T>
 using uint32_or_64_or_128_t = conditional_t<
-    std::numeric_limits<T>::digits <= 32, uint32_t,
-    conditional_t<std::numeric_limits<T>::digits <= 64, uint64_t, uint128_t>>;
+    num_bits<T>() <= 32, uint32_t,
+    conditional_t<num_bits<T>() <= 64, uint64_t, uint128_t>>;
 
 // Static data is placed in this class template for the header-only config.
 template <typename T = void> struct FMT_EXTERN_TEMPLATE_API basic_data {
@@ -767,16 +756,22 @@ template <typename T = void> struct FMT_EXTERN_TEMPLATE_API basic_data {
   static const uint64_t zero_or_powers_of_10_64[];
   static const uint64_t pow10_significands[];
   static const int16_t pow10_exponents[];
-  static const char digits[];
+  // GCC generates slightly better code for pairs than chars.
+  using digit_pair = char[2];
+  static const digit_pair digits[];
   static const char hex_digits[];
   static const char foreground_color[];
   static const char background_color[];
   static const char reset_color[5];
   static const wchar_t wreset_color[5];
   static const char signs[];
+  static const char left_padding_shifts[5];
+  static const char right_padding_shifts[5];
 };
 
+#ifndef FMT_EXPORTED
 FMT_EXTERN template struct basic_data<void>;
+#endif
 
 // This is a struct rather than an alias to avoid shadowing warnings in gcc.
 struct data : basic_data<> {};
@@ -834,7 +829,7 @@ template <unsigned BITS, typename UInt> inline int count_digits(UInt n) {
   return num_digits;
 }
 
-template <> int count_digits<4>(internal::fallback_uintptr n);
+template <> int count_digits<4>(detail::fallback_uintptr n);
 
 #if FMT_GCC_VERSION || FMT_CLANG_VERSION
 #  define FMT_ALWAYS_INLINE inline __attribute__((always_inline))
@@ -850,6 +845,12 @@ inline int count_digits(uint32_t n) {
 }
 #endif
 
+template <typename Int> constexpr int digits10() FMT_NOEXCEPT {
+  return std::numeric_limits<Int>::digits10;
+}
+template <> constexpr int digits10<int128_t>() FMT_NOEXCEPT { return 38; }
+template <> constexpr int digits10<uint128_t>() FMT_NOEXCEPT { return 38; }
+
 template <typename Char> FMT_API std::string grouping_impl(locale_ref loc);
 template <typename Char> inline std::string grouping(locale_ref loc) {
   return grouping_impl<char>(loc);
@@ -874,57 +875,61 @@ template <> inline wchar_t decimal_point(locale_ref loc) {
   return decimal_point_impl<wchar_t>(loc);
 }
 
-// Formats a decimal unsigned integer value writing into buffer.
-// add_thousands_sep is called after writing each char to add a thousands
-// separator if necessary.
-template <typename UInt, typename Char, typename F>
-inline Char* format_decimal(Char* buffer, UInt value, int num_digits,
-                            F add_thousands_sep) {
-  FMT_ASSERT(num_digits >= 0, "invalid digit count");
-  buffer += num_digits;
-  Char* end = buffer;
+// Compares two characters for equality.
+template <typename Char> bool equal2(const Char* lhs, const char* rhs) {
+  return lhs[0] == rhs[0] && lhs[1] == rhs[1];
+}
+inline bool equal2(const char* lhs, const char* rhs) {
+  return memcmp(lhs, rhs, 2) == 0;
+}
+
+// Copies two characters from src to dst.
+template <typename Char> void copy2(Char* dst, const char* src) {
+  *dst++ = static_cast<Char>(*src++);
+  *dst = static_cast<Char>(*src);
+}
+inline void copy2(char* dst, const char* src) { memcpy(dst, src, 2); }
+
+template <typename Iterator> struct format_decimal_result {
+  Iterator begin;
+  Iterator end;
+};
+
+// Formats a decimal unsigned integer value writing into out pointing to a
+// buffer of specified size. The caller must ensure that the buffer is large
+// enough.
+template <typename Char, typename UInt>
+inline format_decimal_result<Char*> format_decimal(Char* out, UInt value,
+                                                   int size) {
+  FMT_ASSERT(size >= count_digits(value), "invalid digit count");
+  out += size;
+  Char* end = out;
   while (value >= 100) {
     // Integer division is slow so do it for a group of two digits instead
     // of for every digit. The idea comes from the talk by Alexandrescu
     // "Three Optimization Tips for C++". See speed-test for a comparison.
-    auto index = static_cast<unsigned>((value % 100) * 2);
+    out -= 2;
+    copy2(out, data::digits[value % 100]);
     value /= 100;
-    *--buffer = static_cast<Char>(data::digits[index + 1]);
-    add_thousands_sep(buffer);
-    *--buffer = static_cast<Char>(data::digits[index]);
-    add_thousands_sep(buffer);
   }
   if (value < 10) {
-    *--buffer = static_cast<Char>('0' + value);
-    return end;
+    *--out = static_cast<Char>('0' + value);
+    return {out, end};
   }
-  auto index = static_cast<unsigned>(value * 2);
-  *--buffer = static_cast<Char>(data::digits[index + 1]);
-  add_thousands_sep(buffer);
-  *--buffer = static_cast<Char>(data::digits[index]);
-  return end;
+  out -= 2;
+  copy2(out, data::digits[value]);
+  return {out, end};
 }
 
-template <typename Int> constexpr int digits10() FMT_NOEXCEPT {
-  return std::numeric_limits<Int>::digits10;
-}
-template <> constexpr int digits10<int128_t>() FMT_NOEXCEPT { return 38; }
-template <> constexpr int digits10<uint128_t>() FMT_NOEXCEPT { return 38; }
-
-template <typename Char, typename UInt, typename Iterator, typename F>
-inline Iterator format_decimal(Iterator out, UInt value, int num_digits,
-                               F add_thousands_sep) {
-  FMT_ASSERT(num_digits >= 0, "invalid digit count");
+template <typename Char, typename UInt, typename Iterator,
+          FMT_ENABLE_IF(!std::is_pointer<remove_cvref_t<Iterator>>::value)>
+inline format_decimal_result<Iterator> format_decimal(Iterator out, UInt value,
+                                                      int num_digits) {
   // Buffer should be large enough to hold all digits (<= digits10 + 1).
   enum { max_size = digits10<UInt>() + 1 };
   Char buffer[2 * max_size];
-  auto end = format_decimal(buffer, value, num_digits, add_thousands_sep);
-  return internal::copy_str<Char>(buffer, end, out);
-}
-
-template <typename Char, typename It, typename UInt>
-inline It format_decimal(It out, UInt value, int num_digits) {
-  return format_decimal<Char>(out, value, num_digits, [](Char*) {});
+  auto end = format_decimal(buffer, value, num_digits).end;
+  return {out, detail::copy_str<Char>(buffer, end, out)};
 }
 
 template <unsigned BASE_BITS, typename Char, typename UInt>
@@ -942,7 +947,7 @@ inline Char* format_uint(Char* buffer, UInt value, int num_digits,
 }
 
 template <unsigned BASE_BITS, typename Char>
-Char* format_uint(Char* buffer, internal::fallback_uintptr n, int num_digits,
+Char* format_uint(Char* buffer, detail::fallback_uintptr n, int num_digits,
                   bool = false) {
   auto char_digits = std::numeric_limits<unsigned char>::digits / 4;
   int start = (num_digits + char_digits - 1) / char_digits - 1;
@@ -968,7 +973,7 @@ inline It format_uint(It out, UInt value, int num_digits, bool upper = false) {
   // Buffer should be large enough to hold all digits (digits / BASE_BITS + 1).
   char buffer[num_bits<UInt>() / BASE_BITS + 1];
   format_uint<BASE_BITS>(buffer, value, num_digits, upper);
-  return internal::copy_str<Char>(buffer, buffer + num_digits, out);
+  return detail::copy_str<Char>(buffer, buffer + num_digits, out);
 }
 
 // A converter from UTF-8 to UTF-16.
@@ -1019,7 +1024,7 @@ template <typename Char> struct fill_t {
     return fill;
   }
 };
-}  // namespace internal
+}  // namespace detail
 
 // We cannot use enum classes as bit fields because of a gcc bug
 // https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414.
@@ -1041,7 +1046,7 @@ template <typename Char> struct basic_format_specs {
   align_t align : 4;
   sign_t sign : 3;
   bool alt : 1;  // Alternate form ('#').
-  internal::fill_t<Char> fill;
+  detail::fill_t<Char> fill;
 
   constexpr basic_format_specs()
       : width(0),
@@ -1050,12 +1055,12 @@ template <typename Char> struct basic_format_specs {
         align(align::none),
         sign(sign::none),
         alt(false),
-        fill(internal::fill_t<Char>::make()) {}
+        fill(detail::fill_t<Char>::make()) {}
 };
 
 using format_specs = basic_format_specs<char>;
 
-namespace internal {
+namespace detail {
 
 // A floating-point presentation format.
 enum class float_format : unsigned char {
@@ -1071,7 +1076,6 @@ struct float_specs {
   sign_t sign : 8;
   bool upper : 1;
   bool locale : 1;
-  bool percent : 1;
   bool binary32 : 1;
   bool use_grisu : 1;
   bool showpoint : 1;
@@ -1087,12 +1091,12 @@ template <typename Char, typename It> It write_exponent(int exp, It it) {
     *it++ = static_cast<Char>('+');
   }
   if (exp >= 100) {
-    const char* top = data::digits + (exp / 100) * 2;
+    const char* top = data::digits[exp / 100];
     if (exp >= 1000) *it++ = static_cast<Char>(top[0]);
     *it++ = static_cast<Char>(top[1]);
     exp %= 100;
   }
-  const char* d = data::digits + exp * 2;
+  const char* d = data::digits[exp];
   *it++ = static_cast<Char>(d[0]);
   *it++ = static_cast<Char>(d[1]);
   return it;
@@ -1134,8 +1138,8 @@ template <typename Char> class float_writer {
             *it++ = static_cast<Char>('0');
           return it;
         }
-#ifdef FUZZING_BUILD_MODE_UNSAFE_FOR_PRODUCTION
-        if (num_zeros > 1000)
+#ifdef FMT_FUZZ
+        if (num_zeros > 5000)
           throw std::runtime_error("fuzz mode - avoiding excessive cpu use");
 #endif
         it = std::fill_n(it, num_zeros, static_cast<Char>('0'));
@@ -1198,11 +1202,10 @@ template <typename Char> class float_writer {
   }
 
   size_t size() const { return size_; }
-  size_t width() const { return size(); }
 
-  template <typename It> void operator()(It&& it) {
+  template <typename It> It operator()(It it) const {
     if (specs_.sign) *it++ = static_cast<Char>(data::signs[specs_.sign]);
-    it = prettify(it);
+    return prettify(it);
   }
 };
 
@@ -1235,10 +1238,15 @@ FMT_CONSTEXPR void handle_int_type_spec(char spec, Handler&& handler) {
   case 'o':
     handler.on_oct();
     break;
+#ifdef FMT_DEPRECATED_N_SPECIFIER
   case 'n':
+#endif
   case 'L':
     handler.on_num();
     break;
+  case 'c':
+    handler.on_chr();
+    break;
   default:
     handler.on_error();
   }
@@ -1274,19 +1282,16 @@ FMT_CONSTEXPR float_specs parse_float_type_spec(
     result.format = float_format::fixed;
     result.showpoint |= specs.precision != 0;
     break;
-#if FMT_DEPRECATED_PERCENT
-  case '%':
-    result.format = float_format::fixed;
-    result.percent = true;
-    break;
-#endif
   case 'A':
     result.upper = true;
     FMT_FALLTHROUGH;
   case 'a':
     result.format = float_format::hex;
     break;
+#ifdef FMT_DEPRECATED_N_SPECIFIER
   case 'n':
+#endif
+  case 'L':
     result.locale = true;
     break;
   default:
@@ -1335,6 +1340,7 @@ template <typename ErrorHandler> class int_type_checker : private ErrorHandler {
   FMT_CONSTEXPR void on_bin() {}
   FMT_CONSTEXPR void on_oct() {}
   FMT_CONSTEXPR void on_num() {}
+  FMT_CONSTEXPR void on_chr() {}
 
   FMT_CONSTEXPR void on_error() {
     ErrorHandler::on_error("invalid type specifier");
@@ -1366,38 +1372,6 @@ class cstring_type_checker : public ErrorHandler {
   FMT_CONSTEXPR void on_pointer() {}
 };
 
-template <typename Context>
-void arg_map<Context>::init(const basic_format_args<Context>& args) {
-  if (map_) return;
-  map_ = new entry[internal::to_unsigned(args.max_size())];
-  if (args.is_packed()) {
-    for (int i = 0;; ++i) {
-      internal::type arg_type = args.type(i);
-      if (arg_type == internal::type::none_type) return;
-      if (arg_type == internal::type::named_arg_type)
-        push_back(args.values_[i]);
-    }
-  }
-  for (int i = 0, n = args.max_size(); i < n; ++i) {
-    auto type = args.args_[i].type_;
-    if (type == internal::type::named_arg_type) push_back(args.args_[i].value_);
-  }
-}
-
-template <typename Char> struct nonfinite_writer {
-  sign_t sign;
-  const char* str;
-  static constexpr size_t str_size = 3;
-
-  size_t size() const { return str_size + (sign ? 1 : 0); }
-  size_t width() const { return size(); }
-
-  template <typename It> void operator()(It&& it) const {
-    if (sign) *it++ = static_cast<Char>(data::signs[sign]);
-    it = copy_str<Char>(str, str + str_size, it);
-  }
-};
-
 template <typename OutputIt, typename Char>
 FMT_NOINLINE OutputIt fill(OutputIt it, size_t n, const fill_t<Char>& fill) {
   auto fill_size = fill.size();
@@ -1406,375 +1380,470 @@ FMT_NOINLINE OutputIt fill(OutputIt it, size_t n, const fill_t<Char>& fill) {
   return it;
 }
 
-// This template provides operations for formatting and writing data into a
-// character range.
-template <typename Range> class basic_writer {
- public:
-  using char_type = typename Range::value_type;
-  using iterator = typename Range::iterator;
-  using format_specs = basic_format_specs<char_type>;
+// Writes the output of f, padded according to format specifications in specs.
+// size: output size in code units.
+// width: output display width in (terminal) column positions.
+template <align::type align = align::left, typename OutputIt, typename Char,
+          typename F>
+inline OutputIt write_padded(OutputIt out,
+                             const basic_format_specs<Char>& specs, size_t size,
+                             size_t width, const F& f) {
+  static_assert(align == align::left || align == align::right, "");
+  unsigned spec_width = to_unsigned(specs.width);
+  size_t padding = spec_width > width ? spec_width - width : 0;
+  auto* shifts = align == align::left ? data::left_padding_shifts
+                                      : data::right_padding_shifts;
+  size_t left_padding = padding >> shifts[specs.align];
+  auto it = reserve(out, size + padding * specs.fill.size());
+  it = fill(it, left_padding, specs.fill);
+  it = f(it);
+  it = fill(it, padding - left_padding, specs.fill);
+  return base_iterator(out, it);
+}
 
- private:
-  iterator out_;  // Output iterator.
-  locale_ref locale_;
+template <align::type align = align::left, typename OutputIt, typename Char,
+          typename F>
+inline OutputIt write_padded(OutputIt out,
+                             const basic_format_specs<Char>& specs, size_t size,
+                             const F& f) {
+  return write_padded<align>(out, specs, size, size, f);
+}
 
-  // Attempts to reserve space for n extra characters in the output range.
-  // Returns a pointer to the reserved range or a reference to out_.
-  auto reserve(std::size_t n) -> decltype(internal::reserve(out_, n)) {
-    return internal::reserve(out_, n);
-  }
+template <typename Char, typename OutputIt>
+OutputIt write_bytes(OutputIt out, string_view bytes,
+                     const basic_format_specs<Char>& specs) {
+  using iterator = remove_reference_t<decltype(reserve(out, 0))>;
+  return write_padded(out, specs, bytes.size(), [bytes](iterator it) {
+    const char* data = bytes.data();
+    return copy_str<Char>(data, data + bytes.size(), it);
+  });
+}
 
-  template <typename F> struct padded_int_writer {
-    size_t size_;
-    string_view prefix;
-    char_type fill;
-    std::size_t padding;
-    F f;
+// Data for write_int that doesn't depend on output iterator type. It is used to
+// avoid template code bloat.
+template <typename Char> struct write_int_data {
+  size_t size;
+  size_t padding;
 
-    size_t size() const { return size_; }
-    size_t width() const { return size_; }
-
-    template <typename It> void operator()(It&& it) const {
-      if (prefix.size() != 0)
-        it = copy_str<char_type>(prefix.begin(), prefix.end(), it);
-      it = std::fill_n(it, padding, fill);
-      f(it);
-    }
-  };
-
-  // Writes an integer in the format
-  //   <left-padding><prefix><numeric-padding><digits><right-padding>
-  // where <digits> are written by f(it).
-  template <typename F>
-  void write_int(int num_digits, string_view prefix, format_specs specs, F f) {
-    std::size_t size = prefix.size() + to_unsigned(num_digits);
-    char_type fill = specs.fill[0];
-    std::size_t padding = 0;
+  write_int_data(int num_digits, string_view prefix,
+                 const basic_format_specs<Char>& specs)
+      : size(prefix.size() + to_unsigned(num_digits)), padding(0) {
     if (specs.align == align::numeric) {
-      auto unsiged_width = to_unsigned(specs.width);
-      if (unsiged_width > size) {
-        padding = unsiged_width - size;
-        size = unsiged_width;
+      auto width = to_unsigned(specs.width);
+      if (width > size) {
+        padding = width - size;
+        size = width;
       }
     } else if (specs.precision > num_digits) {
       size = prefix.size() + to_unsigned(specs.precision);
       padding = to_unsigned(specs.precision - num_digits);
-      fill = static_cast<char_type>('0');
     }
-    if (specs.align == align::none) specs.align = align::right;
-    write_padded(specs, padded_int_writer<F>{size, prefix, fill, padding, f});
+  }
+};
+
+// Writes an integer in the format
+//   <left-padding><prefix><numeric-padding><digits><right-padding>
+// where <digits> are written by f(it).
+template <typename OutputIt, typename Char, typename F>
+OutputIt write_int(OutputIt out, int num_digits, string_view prefix,
+                   const basic_format_specs<Char>& specs, F f) {
+  auto data = write_int_data<Char>(num_digits, prefix, specs);
+  using iterator = remove_reference_t<decltype(reserve(out, 0))>;
+  return write_padded<align::right>(out, specs, data.size, [=](iterator it) {
+    if (prefix.size() != 0)
+      it = copy_str<Char>(prefix.begin(), prefix.end(), it);
+    it = std::fill_n(it, data.padding, static_cast<Char>('0'));
+    return f(it);
+  });
+}
+
+template <typename StrChar, typename Char, typename OutputIt>
+OutputIt write(OutputIt out, basic_string_view<StrChar> s,
+               const basic_format_specs<Char>& specs) {
+  auto data = s.data();
+  auto size = s.size();
+  if (specs.precision >= 0 && to_unsigned(specs.precision) < size)
+    size = code_point_index(s, to_unsigned(specs.precision));
+  auto width = specs.width != 0
+                   ? count_code_points(basic_string_view<StrChar>(data, size))
+                   : 0;
+  using iterator = remove_reference_t<decltype(reserve(out, 0))>;
+  return write_padded(out, specs, size, width, [=](iterator it) {
+    return copy_str<Char>(data, data + size, it);
+  });
+}
+
+// The handle_int_type_spec handler that writes an integer.
+template <typename OutputIt, typename Char, typename UInt> struct int_writer {
+  OutputIt out;
+  locale_ref locale;
+  const basic_format_specs<Char>& specs;
+  UInt abs_value;
+  char prefix[4];
+  unsigned prefix_size;
+
+  using iterator =
+      remove_reference_t<decltype(reserve(std::declval<OutputIt&>(), 0))>;
+
+  string_view get_prefix() const { return string_view(prefix, prefix_size); }
+
+  template <typename Int>
+  int_writer(OutputIt output, locale_ref loc, Int value,
+             const basic_format_specs<Char>& s)
+      : out(output),
+        locale(loc),
+        specs(s),
+        abs_value(static_cast<UInt>(value)),
+        prefix_size(0) {
+    static_assert(std::is_same<uint32_or_64_or_128_t<Int>, UInt>::value, "");
+    if (is_negative(value)) {
+      prefix[0] = '-';
+      ++prefix_size;
+      abs_value = 0 - abs_value;
+    } else if (specs.sign != sign::none && specs.sign != sign::minus) {
+      prefix[0] = specs.sign == sign::plus ? '+' : ' ';
+      ++prefix_size;
+    }
   }
 
-  // Writes a decimal integer.
-  template <typename Int> void write_decimal(Int value) {
-    auto abs_value = static_cast<uint32_or_64_or_128_t<Int>>(value);
-    bool negative = is_negative(value);
-    // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer.
-    if (negative) abs_value = ~abs_value + 1;
+  void on_dec() {
+    auto num_digits = count_digits(abs_value);
+    out = write_int(
+        out, num_digits, get_prefix(), specs, [this, num_digits](iterator it) {
+          return format_decimal<Char>(it, abs_value, num_digits).end;
+        });
+  }
+
+  void on_hex() {
+    if (specs.alt) {
+      prefix[prefix_size++] = '0';
+      prefix[prefix_size++] = specs.type;
+    }
+    int num_digits = count_digits<4>(abs_value);
+    out = write_int(out, num_digits, get_prefix(), specs,
+                    [this, num_digits](iterator it) {
+                      return format_uint<4, Char>(it, abs_value, num_digits,
+                                                  specs.type != 'x');
+                    });
+  }
+
+  void on_bin() {
+    if (specs.alt) {
+      prefix[prefix_size++] = '0';
+      prefix[prefix_size++] = static_cast<char>(specs.type);
+    }
+    int num_digits = count_digits<1>(abs_value);
+    out = write_int(out, num_digits, get_prefix(), specs,
+                    [this, num_digits](iterator it) {
+                      return format_uint<1, Char>(it, abs_value, num_digits);
+                    });
+  }
+
+  void on_oct() {
+    int num_digits = count_digits<3>(abs_value);
+    if (specs.alt && specs.precision <= num_digits && abs_value != 0) {
+      // Octal prefix '0' is counted as a digit, so only add it if precision
+      // is not greater than the number of digits.
+      prefix[prefix_size++] = '0';
+    }
+    out = write_int(out, num_digits, get_prefix(), specs,
+                    [this, num_digits](iterator it) {
+                      return format_uint<3, Char>(it, abs_value, num_digits);
+                    });
+  }
+
+  enum { sep_size = 1 };
+
+  void on_num() {
+    std::string groups = grouping<Char>(locale);
+    if (groups.empty()) return on_dec();
+    auto sep = thousands_sep<Char>(locale);
+    if (!sep) return on_dec();
     int num_digits = count_digits(abs_value);
-    auto&& it = reserve((negative ? 1 : 0) + static_cast<size_t>(num_digits));
-    if (negative) *it++ = static_cast<char_type>('-');
-    it = format_decimal<char_type>(it, abs_value, num_digits);
-  }
-
-  // The handle_int_type_spec handler that writes an integer.
-  template <typename Int, typename Specs> struct int_writer {
-    using unsigned_type = uint32_or_64_or_128_t<Int>;
-
-    basic_writer<Range>& writer;
-    const Specs& specs;
-    unsigned_type abs_value;
-    char prefix[4];
-    unsigned prefix_size;
-
-    string_view get_prefix() const { return string_view(prefix, prefix_size); }
-
-    int_writer(basic_writer<Range>& w, Int value, const Specs& s)
-        : writer(w),
-          specs(s),
-          abs_value(static_cast<unsigned_type>(value)),
-          prefix_size(0) {
-      if (is_negative(value)) {
-        prefix[0] = '-';
-        ++prefix_size;
-        abs_value = 0 - abs_value;
-      } else if (specs.sign != sign::none && specs.sign != sign::minus) {
-        prefix[0] = specs.sign == sign::plus ? '+' : ' ';
-        ++prefix_size;
-      }
+    int size = num_digits, n = num_digits;
+    std::string::const_iterator group = groups.cbegin();
+    while (group != groups.cend() && n > *group && *group > 0 &&
+           *group != max_value<char>()) {
+      size += sep_size;
+      n -= *group;
+      ++group;
     }
-
-    struct dec_writer {
-      unsigned_type abs_value;
-      int num_digits;
-
-      template <typename It> void operator()(It&& it) const {
-        it = internal::format_decimal<char_type>(it, abs_value, num_digits);
-      }
-    };
-
-    void on_dec() {
-      int num_digits = count_digits(abs_value);
-      writer.write_int(num_digits, get_prefix(), specs,
-                       dec_writer{abs_value, num_digits});
-    }
-
-    struct hex_writer {
-      int_writer& self;
-      int num_digits;
-
-      template <typename It> void operator()(It&& it) const {
-        it = format_uint<4, char_type>(it, self.abs_value, num_digits,
-                                       self.specs.type != 'x');
-      }
-    };
-
-    void on_hex() {
-      if (specs.alt) {
-        prefix[prefix_size++] = '0';
-        prefix[prefix_size++] = specs.type;
-      }
-      int num_digits = count_digits<4>(abs_value);
-      writer.write_int(num_digits, get_prefix(), specs,
-                       hex_writer{*this, num_digits});
-    }
-
-    template <int BITS> struct bin_writer {
-      unsigned_type abs_value;
-      int num_digits;
-
-      template <typename It> void operator()(It&& it) const {
-        it = format_uint<BITS, char_type>(it, abs_value, num_digits);
-      }
-    };
-
-    void on_bin() {
-      if (specs.alt) {
-        prefix[prefix_size++] = '0';
-        prefix[prefix_size++] = static_cast<char>(specs.type);
-      }
-      int num_digits = count_digits<1>(abs_value);
-      writer.write_int(num_digits, get_prefix(), specs,
-                       bin_writer<1>{abs_value, num_digits});
-    }
-
-    void on_oct() {
-      int num_digits = count_digits<3>(abs_value);
-      if (specs.alt && specs.precision <= num_digits && abs_value != 0) {
-        // Octal prefix '0' is counted as a digit, so only add it if precision
-        // is not greater than the number of digits.
-        prefix[prefix_size++] = '0';
-      }
-      writer.write_int(num_digits, get_prefix(), specs,
-                       bin_writer<3>{abs_value, num_digits});
-    }
-
-    enum { sep_size = 1 };
-
-    struct num_writer {
-      unsigned_type abs_value;
-      int size;
-      const std::string& groups;
-      char_type sep;
-
-      template <typename It> void operator()(It&& it) const {
-        basic_string_view<char_type> s(&sep, sep_size);
-        // Index of a decimal digit with the least significant digit having
-        // index 0.
-        int digit_index = 0;
-        std::string::const_iterator group = groups.cbegin();
-        it = format_decimal<char_type>(
-            it, abs_value, size,
-            [this, s, &group, &digit_index](char_type*& buffer) {
-              if (*group <= 0 || ++digit_index % *group != 0 ||
-                  *group == max_value<char>())
-                return;
-              if (group + 1 != groups.cend()) {
-                digit_index = 0;
-                ++group;
-              }
-              buffer -= s.size();
-              std::uninitialized_copy(s.data(), s.data() + s.size(),
-                                      make_checked(buffer, s.size()));
-            });
-      }
-    };
-
-    void on_num() {
-      std::string groups = grouping<char_type>(writer.locale_);
-      if (groups.empty()) return on_dec();
-      auto sep = thousands_sep<char_type>(writer.locale_);
-      if (!sep) return on_dec();
-      int num_digits = count_digits(abs_value);
-      int size = num_digits;
-      std::string::const_iterator group = groups.cbegin();
-      while (group != groups.cend() && num_digits > *group && *group > 0 &&
-             *group != max_value<char>()) {
-        size += sep_size;
-        num_digits -= *group;
+    if (group == groups.cend()) size += sep_size * ((n - 1) / groups.back());
+    char digits[40];
+    format_decimal(digits, abs_value, num_digits);
+    basic_memory_buffer<Char> buffer;
+    size += prefix_size;
+    buffer.resize(size);
+    basic_string_view<Char> s(&sep, sep_size);
+    // Index of a decimal digit with the least significant digit having index 0.
+    int digit_index = 0;
+    group = groups.cbegin();
+    auto p = buffer.data() + size;
+    for (int i = num_digits - 1; i >= 0; --i) {
+      *--p = static_cast<Char>(digits[i]);
+      if (*group <= 0 || ++digit_index % *group != 0 ||
+          *group == max_value<char>())
+        continue;
+      if (group + 1 != groups.cend()) {
+        digit_index = 0;
         ++group;
       }
-      if (group == groups.cend())
-        size += sep_size * ((num_digits - 1) / groups.back());
-      writer.write_int(size, get_prefix(), specs,
-                       num_writer{abs_value, size, groups, sep});
+      p -= s.size();
+      std::uninitialized_copy(s.data(), s.data() + s.size(),
+                              make_checked(p, s.size()));
     }
+    if (prefix_size != 0) p[-1] = static_cast<Char>('-');
+    write(out, basic_string_view<Char>(buffer.data(), buffer.size()), specs);
+  }
 
-    FMT_NORETURN void on_error() {
-      FMT_THROW(format_error("invalid type specifier"));
-    }
+  void on_chr() { *out++ = static_cast<Char>(abs_value); }
+
+  FMT_NORETURN void on_error() {
+    FMT_THROW(format_error("invalid type specifier"));
+  }
+};
+
+template <typename Char, typename OutputIt>
+OutputIt write_nonfinite(OutputIt out, bool isinf,
+                         const basic_format_specs<Char>& specs,
+                         const float_specs& fspecs) {
+  auto str =
+      isinf ? (fspecs.upper ? "INF" : "inf") : (fspecs.upper ? "NAN" : "nan");
+  constexpr size_t str_size = 3;
+  auto sign = fspecs.sign;
+  auto size = str_size + (sign ? 1 : 0);
+  using iterator = remove_reference_t<decltype(reserve(out, 0))>;
+  return write_padded(out, specs, size, [=](iterator it) {
+    if (sign) *it++ = static_cast<Char>(data::signs[sign]);
+    return copy_str<Char>(str, str + str_size, it);
+  });
+}
+
+template <typename Char, typename OutputIt, typename T,
+          FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+OutputIt write(OutputIt out, T value, basic_format_specs<Char> specs,
+               locale_ref loc = {}) {
+  if (const_check(!is_supported_floating_point(value))) return out;
+  float_specs fspecs = parse_float_type_spec(specs);
+  fspecs.sign = specs.sign;
+  if (std::signbit(value)) {  // value < 0 is false for NaN so use signbit.
+    fspecs.sign = sign::minus;
+    value = -value;
+  } else if (fspecs.sign == sign::minus) {
+    fspecs.sign = sign::none;
+  }
+
+  if (!std::isfinite(value))
+    return write_nonfinite(out, std::isinf(value), specs, fspecs);
+
+  if (specs.align == align::numeric && fspecs.sign) {
+    auto it = reserve(out, 1);
+    *it++ = static_cast<Char>(data::signs[fspecs.sign]);
+    out = base_iterator(out, it);
+    fspecs.sign = sign::none;
+    if (specs.width != 0) --specs.width;
+  }
+
+  memory_buffer buffer;
+  if (fspecs.format == float_format::hex) {
+    if (fspecs.sign) buffer.push_back(data::signs[fspecs.sign]);
+    snprintf_float(promote_float(value), specs.precision, fspecs, buffer);
+    return write_bytes(out, {buffer.data(), buffer.size()}, specs);
+  }
+  int precision = specs.precision >= 0 || !specs.type ? specs.precision : 6;
+  if (fspecs.format == float_format::exp) {
+    if (precision == max_value<int>())
+      FMT_THROW(format_error("number is too big"));
+    else
+      ++precision;
+  }
+  if (const_check(std::is_same<T, float>())) fspecs.binary32 = true;
+  fspecs.use_grisu = use_grisu<T>();
+  int exp = format_float(promote_float(value), precision, fspecs, buffer);
+  fspecs.precision = precision;
+  Char point =
+      fspecs.locale ? decimal_point<Char>(loc) : static_cast<Char>('.');
+  float_writer<Char> w(buffer.data(), static_cast<int>(buffer.size()), exp,
+                       fspecs, point);
+  return write_padded<align::right>(out, specs, w.size(), w);
+}
+
+template <typename Char, typename OutputIt, typename T,
+          FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+OutputIt write(OutputIt out, T value) {
+  if (const_check(!is_supported_floating_point(value))) return out;
+  auto fspecs = float_specs();
+  if (std::signbit(value)) {  // value < 0 is false for NaN so use signbit.
+    fspecs.sign = sign::minus;
+    value = -value;
+  }
+
+  auto specs = basic_format_specs<Char>();
+  if (!std::isfinite(value))
+    return write_nonfinite(out, std::isinf(value), specs, fspecs);
+
+  memory_buffer buffer;
+  int precision = -1;
+  if (const_check(std::is_same<T, float>())) fspecs.binary32 = true;
+  fspecs.use_grisu = use_grisu<T>();
+  int exp = format_float(promote_float(value), precision, fspecs, buffer);
+  fspecs.precision = precision;
+  float_writer<Char> w(buffer.data(), static_cast<int>(buffer.size()), exp,
+                       fspecs, static_cast<Char>('.'));
+  return base_iterator(out, w(reserve(out, w.size())));
+}
+
+template <typename Char, typename OutputIt>
+OutputIt write_char(OutputIt out, Char value,
+                    const basic_format_specs<Char>& specs) {
+  using iterator = remove_reference_t<decltype(reserve(out, 0))>;
+  return write_padded(out, specs, 1, [=](iterator it) {
+    *it++ = value;
+    return it;
+  });
+}
+
+template <typename Char, typename OutputIt, typename UIntPtr>
+OutputIt write_ptr(OutputIt out, UIntPtr value,
+                   const basic_format_specs<Char>* specs) {
+  int num_digits = count_digits<4>(value);
+  auto size = to_unsigned(num_digits) + size_t(2);
+  using iterator = remove_reference_t<decltype(reserve(out, 0))>;
+  auto write = [=](iterator it) {
+    *it++ = static_cast<Char>('0');
+    *it++ = static_cast<Char>('x');
+    return format_uint<4, Char>(it, value, num_digits);
   };
+  return specs ? write_padded<align::right>(out, *specs, size, write)
+               : base_iterator(out, write(reserve(out, size)));
+}
 
-  template <typename Char> struct str_writer {
-    const Char* s;
-    size_t size_;
+template <typename T> struct is_integral : std::is_integral<T> {};
+template <> struct is_integral<int128_t> : std::true_type {};
+template <> struct is_integral<uint128_t> : std::true_type {};
 
-    size_t size() const { return size_; }
-    size_t width() const {
-      return count_code_points(basic_string_view<Char>(s, size_));
-    }
+template <typename Char, typename OutputIt>
+OutputIt write(OutputIt out, monostate) {
+  FMT_ASSERT(false, "");
+  return out;
+}
 
-    template <typename It> void operator()(It&& it) const {
-      it = copy_str<char_type>(s, s + size_, it);
-    }
-  };
+template <typename Char, typename OutputIt,
+          FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
+OutputIt write(OutputIt out, string_view value) {
+  auto it = reserve(out, value.size());
+  it = copy_str<Char>(value.begin(), value.end(), it);
+  return base_iterator(out, it);
+}
 
-  struct bytes_writer {
-    string_view bytes;
+template <typename Char, typename OutputIt>
+OutputIt write(OutputIt out, basic_string_view<Char> value) {
+  auto it = reserve(out, value.size());
+  it = std::copy(value.begin(), value.end(), it);
+  return base_iterator(out, it);
+}
 
-    size_t size() const { return bytes.size(); }
-    size_t width() const { return bytes.size(); }
+template <typename Char, typename OutputIt, typename T,
+          FMT_ENABLE_IF(is_integral<T>::value &&
+                        !std::is_same<T, bool>::value &&
+                        !std::is_same<T, Char>::value)>
+OutputIt write(OutputIt out, T value) {
+  auto abs_value = static_cast<uint32_or_64_or_128_t<T>>(value);
+  bool negative = is_negative(value);
+  // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer.
+  if (negative) abs_value = ~abs_value + 1;
+  int num_digits = count_digits(abs_value);
+  auto it = reserve(out, (negative ? 1 : 0) + static_cast<size_t>(num_digits));
+  if (negative) *it++ = static_cast<Char>('-');
+  it = format_decimal<Char>(it, abs_value, num_digits).end;
+  return base_iterator(out, it);
+}
 
-    template <typename It> void operator()(It&& it) const {
-      const char* data = bytes.data();
-      it = copy_str<char>(data, data + size(), it);
-    }
-  };
+template <typename Char, typename OutputIt>
+OutputIt write(OutputIt out, bool value) {
+  return write<Char>(out, string_view(value ? "true" : "false"));
+}
 
-  template <typename UIntPtr> struct pointer_writer {
-    UIntPtr value;
-    int num_digits;
+template <typename Char, typename OutputIt>
+OutputIt write(OutputIt out, Char value) {
+  auto it = reserve(out, 1);
+  *it++ = value;
+  return base_iterator(out, it);
+}
 
-    size_t size() const { return to_unsigned(num_digits) + 2; }
-    size_t width() const { return size(); }
+template <typename Char, typename OutputIt>
+OutputIt write(OutputIt out, const Char* value) {
+  if (!value) {
+    FMT_THROW(format_error("string pointer is null"));
+  } else {
+    auto length = std::char_traits<Char>::length(value);
+    out = write(out, basic_string_view<Char>(value, length));
+  }
+  return out;
+}
 
-    template <typename It> void operator()(It&& it) const {
-      *it++ = static_cast<char_type>('0');
-      *it++ = static_cast<char_type>('x');
-      it = format_uint<4, char_type>(it, value, num_digits);
-    }
-  };
+template <typename Char, typename OutputIt>
+OutputIt write(OutputIt out, const void* value) {
+  return write_ptr<Char>(out, to_uintptr(value), nullptr);
+}
 
+template <typename Char, typename OutputIt, typename T>
+auto write(OutputIt out, const T& value) -> typename std::enable_if<
+    mapped_type_constant<T, basic_format_context<OutputIt, Char>>::value ==
+        type::custom_type,
+    OutputIt>::type {
+  basic_format_context<OutputIt, Char> ctx(out, {}, {});
+  return formatter<T>().format(value, ctx);
+}
+
+// An argument visitor that formats the argument and writes it via the output
+// iterator. It's a class and not a generic lambda for compatibility with C++11.
+template <typename OutputIt, typename Char> struct default_arg_formatter {
+  using context = basic_format_context<OutputIt, Char>;
+
+  OutputIt out;
+  basic_format_args<context> args;
+  locale_ref loc;
+
+  template <typename T> OutputIt operator()(T value) {
+    return write<Char>(out, value);
+  }
+
+  OutputIt operator()(typename basic_format_arg<context>::handle handle) {
+    basic_format_parse_context<Char> parse_ctx({});
+    basic_format_context<OutputIt, Char> format_ctx(out, args, loc);
+    handle.format(parse_ctx, format_ctx);
+    return format_ctx.out();
+  }
+};
+
+template <typename OutputIt, typename Char,
+          typename ErrorHandler = error_handler>
+class arg_formatter_base {
  public:
-  explicit basic_writer(Range out, locale_ref loc = locale_ref())
-      : out_(out.begin()), locale_(loc) {}
+  using iterator = OutputIt;
+  using char_type = Char;
+  using format_specs = basic_format_specs<Char>;
 
-  iterator out() const { return out_; }
+ private:
+  iterator out_;
+  locale_ref locale_;
+  format_specs* specs_;
 
-  // Writes a value in the format
-  //   <left-padding><value><right-padding>
-  // where <value> is written by f(it).
-  template <typename F> void write_padded(const format_specs& specs, F&& f) {
-    // User-perceived width (in code points).
-    unsigned width = to_unsigned(specs.width);
-    size_t size = f.size();  // The number of code units.
-    size_t num_code_points = width != 0 ? f.width() : size;
-    if (width <= num_code_points) return f(reserve(size));
-    size_t padding = width - num_code_points;
-    size_t fill_size = specs.fill.size();
-    auto&& it = reserve(size + padding * fill_size);
-    if (specs.align == align::right) {
-      it = fill(it, padding, specs.fill);
-      f(it);
-    } else if (specs.align == align::center) {
-      std::size_t left_padding = padding / 2;
-      it = fill(it, left_padding, specs.fill);
-      f(it);
-      it = fill(it, padding - left_padding, specs.fill);
-    } else {
-      f(it);
-      it = fill(it, padding, specs.fill);
-    }
+  // Attempts to reserve space for n extra characters in the output range.
+  // Returns a pointer to the reserved range or a reference to out_.
+  auto reserve(size_t n) -> decltype(detail::reserve(out_, n)) {
+    return detail::reserve(out_, n);
   }
 
-  void write(int value) { write_decimal(value); }
-  void write(long value) { write_decimal(value); }
-  void write(long long value) { write_decimal(value); }
+  using reserve_iterator = remove_reference_t<decltype(
+      detail::reserve(std::declval<iterator&>(), 0))>;
 
-  void write(unsigned value) { write_decimal(value); }
-  void write(unsigned long value) { write_decimal(value); }
-  void write(unsigned long long value) { write_decimal(value); }
-
-#if FMT_USE_INT128
-  void write(int128_t value) { write_decimal(value); }
-  void write(uint128_t value) { write_decimal(value); }
-#endif
-
-  template <typename T, typename Spec>
-  void write_int(T value, const Spec& spec) {
-    handle_int_type_spec(spec.type, int_writer<T, Spec>(*this, value, spec));
-  }
-
-  template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-  void write(T value, format_specs specs = {}) {
-    if (const_check(!is_supported_floating_point(value))) {
-      return;
-    }
-    float_specs fspecs = parse_float_type_spec(specs);
-    fspecs.sign = specs.sign;
-    if (std::signbit(value)) {  // value < 0 is false for NaN so use signbit.
-      fspecs.sign = sign::minus;
-      value = -value;
-    } else if (fspecs.sign == sign::minus) {
-      fspecs.sign = sign::none;
-    }
-
-    if (!std::isfinite(value)) {
-      auto str = std::isinf(value) ? (fspecs.upper ? "INF" : "inf")
-                                   : (fspecs.upper ? "NAN" : "nan");
-      return write_padded(specs, nonfinite_writer<char_type>{fspecs.sign, str});
-    }
-
-    if (specs.align == align::none) {
-      specs.align = align::right;
-    } else if (specs.align == align::numeric) {
-      if (fspecs.sign) {
-        auto&& it = reserve(1);
-        *it++ = static_cast<char_type>(data::signs[fspecs.sign]);
-        fspecs.sign = sign::none;
-        if (specs.width != 0) --specs.width;
-      }
-      specs.align = align::right;
-    }
-
-    memory_buffer buffer;
-    if (fspecs.format == float_format::hex) {
-      if (fspecs.sign) buffer.push_back(data::signs[fspecs.sign]);
-      snprintf_float(promote_float(value), specs.precision, fspecs, buffer);
-      write_padded(specs, str_writer<char>{buffer.data(), buffer.size()});
-      return;
-    }
-    int precision = specs.precision >= 0 || !specs.type ? specs.precision : 6;
-    if (fspecs.format == float_format::exp) {
-      if (precision == max_value<int>())
-        FMT_THROW(format_error("number is too big"));
-      else
-        ++precision;
-    }
-    if (const_check(std::is_same<T, float>())) fspecs.binary32 = true;
-    fspecs.use_grisu = use_grisu<T>();
-    if (const_check(FMT_DEPRECATED_PERCENT) && fspecs.percent) value *= 100;
-    int exp = format_float(promote_float(value), precision, fspecs, buffer);
-    if (const_check(FMT_DEPRECATED_PERCENT) && fspecs.percent) {
-      buffer.push_back('%');
-      --exp;  // Adjust decimal place position.
-    }
-    fspecs.precision = precision;
-    char_type point = fspecs.locale ? decimal_point<char_type>(locale_)
-                                    : static_cast<char_type>('.');
-    write_padded(specs, float_writer<char_type>(buffer.data(),
-                                                static_cast<int>(buffer.size()),
-                                                exp, fspecs, point));
+  template <typename T> void write_int(T value, const format_specs& spec) {
+    using uint_type = uint32_or_64_or_128_t<T>;
+    int_writer<iterator, Char, uint_type> w(out_, locale_, value, spec);
+    handle_int_type_spec(spec.type, w);
+    out_ = w.out;
   }
 
   void write(char value) {
@@ -1782,198 +1851,151 @@ template <typename Range> class basic_writer {
     *it++ = value;
   }
 
-  template <typename Char, FMT_ENABLE_IF(std::is_same<Char, char_type>::value)>
-  void write(Char value) {
-    auto&& it = reserve(1);
-    *it++ = value;
+  template <typename Ch, FMT_ENABLE_IF(std::is_same<Ch, Char>::value)>
+  void write(Ch value) {
+    out_ = detail::write<Char>(out_, value);
   }
 
   void write(string_view value) {
     auto&& it = reserve(value.size());
-    it = copy_str<char_type>(value.begin(), value.end(), it);
+    it = copy_str<Char>(value.begin(), value.end(), it);
   }
   void write(wstring_view value) {
-    static_assert(std::is_same<char_type, wchar_t>::value, "");
+    static_assert(std::is_same<Char, wchar_t>::value, "");
     auto&& it = reserve(value.size());
     it = std::copy(value.begin(), value.end(), it);
   }
 
-  template <typename Char>
-  void write(const Char* s, std::size_t size, const format_specs& specs) {
-    write_padded(specs, str_writer<Char>{s, size});
+  template <typename Ch>
+  void write(const Ch* s, size_t size, const format_specs& specs) {
+    auto width = specs.width != 0
+                     ? count_code_points(basic_string_view<Ch>(s, size))
+                     : 0;
+    out_ = write_padded(out_, specs, size, width, [=](reserve_iterator it) {
+      return copy_str<Char>(s, s + size, it);
+    });
   }
 
-  template <typename Char>
-  void write(basic_string_view<Char> s, const format_specs& specs = {}) {
-    const Char* data = s.data();
-    std::size_t size = s.size();
-    if (specs.precision >= 0 && to_unsigned(specs.precision) < size)
-      size = code_point_index(s, to_unsigned(specs.precision));
-    write(data, size, specs);
-  }
-
-  void write_bytes(string_view bytes, const format_specs& specs) {
-    write_padded(specs, bytes_writer{bytes});
-  }
-
-  template <typename UIntPtr>
-  void write_pointer(UIntPtr value, const format_specs* specs) {
-    int num_digits = count_digits<4>(value);
-    auto pw = pointer_writer<UIntPtr>{value, num_digits};
-    if (!specs) return pw(reserve(to_unsigned(num_digits) + 2));
-    format_specs specs_copy = *specs;
-    if (specs_copy.align == align::none) specs_copy.align = align::right;
-    write_padded(specs_copy, pw);
-  }
-};
-
-using writer = basic_writer<buffer_range<char>>;
-
-template <typename T> struct is_integral : std::is_integral<T> {};
-template <> struct is_integral<int128_t> : std::true_type {};
-template <> struct is_integral<uint128_t> : std::true_type {};
-
-template <typename Range, typename ErrorHandler = internal::error_handler>
-class arg_formatter_base {
- public:
-  using char_type = typename Range::value_type;
-  using iterator = typename Range::iterator;
-  using format_specs = basic_format_specs<char_type>;
-
- private:
-  using writer_type = basic_writer<Range>;
-  writer_type writer_;
-  format_specs* specs_;
-
-  struct char_writer {
-    char_type value;
-
-    size_t size() const { return 1; }
-    size_t width() const { return 1; }
-
-    template <typename It> void operator()(It&& it) const { *it++ = value; }
-  };
-
-  void write_char(char_type value) {
-    if (specs_)
-      writer_.write_padded(*specs_, char_writer{value});
-    else
-      writer_.write(value);
+  template <typename Ch>
+  void write(basic_string_view<Ch> s, const format_specs& specs = {}) {
+    out_ = detail::write(out_, s, specs);
   }
 
   void write_pointer(const void* p) {
-    writer_.write_pointer(internal::to_uintptr(p), specs_);
-  }
-
- protected:
-  writer_type& writer() { return writer_; }
-  FMT_DEPRECATED format_specs* spec() { return specs_; }
-  format_specs* specs() { return specs_; }
-  iterator out() { return writer_.out(); }
-
-  void write(bool value) {
-    string_view sv(value ? "true" : "false");
-    specs_ ? writer_.write(sv, *specs_) : writer_.write(sv);
-  }
-
-  void write(const char_type* value) {
-    if (!value) {
-      FMT_THROW(format_error("string pointer is null"));
-    } else {
-      auto length = std::char_traits<char_type>::length(value);
-      basic_string_view<char_type> sv(value, length);
-      specs_ ? writer_.write(sv, *specs_) : writer_.write(sv);
-    }
-  }
-
- public:
-  arg_formatter_base(Range r, format_specs* s, locale_ref loc)
-      : writer_(r, loc), specs_(s) {}
-
-  iterator operator()(monostate) {
-    FMT_ASSERT(false, "invalid argument type");
-    return out();
-  }
-
-  template <typename T, FMT_ENABLE_IF(is_integral<T>::value)>
-  iterator operator()(T value) {
-    if (specs_)
-      writer_.write_int(value, *specs_);
-    else
-      writer_.write(value);
-    return out();
-  }
-
-  iterator operator()(char_type value) {
-    internal::handle_char_specs(
-        specs_, char_spec_handler(*this, static_cast<char_type>(value)));
-    return out();
-  }
-
-  iterator operator()(bool value) {
-    if (specs_ && specs_->type) return (*this)(value ? 1 : 0);
-    write(value != 0);
-    return out();
-  }
-
-  template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-  iterator operator()(T value) {
-    if (const_check(is_supported_floating_point(value)))
-      writer_.write(value, specs_ ? *specs_ : format_specs());
-    else
-      FMT_ASSERT(false, "unsupported float argument type");
-    return out();
+    out_ = write_ptr<char_type>(out_, to_uintptr(p), specs_);
   }
 
   struct char_spec_handler : ErrorHandler {
     arg_formatter_base& formatter;
-    char_type value;
+    Char value;
 
-    char_spec_handler(arg_formatter_base& f, char_type val)
+    char_spec_handler(arg_formatter_base& f, Char val)
         : formatter(f), value(val) {}
 
     void on_int() {
-      if (formatter.specs_)
-        formatter.writer_.write_int(value, *formatter.specs_);
-      else
-        formatter.writer_.write(value);
+      // char is only formatted as int if there are specs.
+      formatter.write_int(static_cast<int>(value), *formatter.specs_);
+    }
+    void on_char() {
+      if (formatter.specs_)
+        formatter.out_ = write_char(formatter.out_, value, *formatter.specs_);
+      else
+        formatter.write(value);
     }
-    void on_char() { formatter.write_char(value); }
   };
 
-  struct cstring_spec_handler : internal::error_handler {
+  struct cstring_spec_handler : error_handler {
     arg_formatter_base& formatter;
-    const char_type* value;
+    const Char* value;
 
-    cstring_spec_handler(arg_formatter_base& f, const char_type* val)
+    cstring_spec_handler(arg_formatter_base& f, const Char* val)
         : formatter(f), value(val) {}
 
     void on_string() { formatter.write(value); }
     void on_pointer() { formatter.write_pointer(value); }
   };
 
-  iterator operator()(const char_type* value) {
-    if (!specs_) return write(value), out();
-    internal::handle_cstring_type_spec(specs_->type,
-                                       cstring_spec_handler(*this, value));
-    return out();
+ protected:
+  iterator out() { return out_; }
+  format_specs* specs() { return specs_; }
+
+  void write(bool value) {
+    if (specs_)
+      write(string_view(value ? "true" : "false"), *specs_);
+    else
+      out_ = detail::write<Char>(out_, value);
   }
 
-  iterator operator()(basic_string_view<char_type> value) {
-    if (specs_) {
-      internal::check_string_type_spec(specs_->type, internal::error_handler());
-      writer_.write(value, *specs_);
+  void write(const Char* value) {
+    if (!value) {
+      FMT_THROW(format_error("string pointer is null"));
     } else {
-      writer_.write(value);
+      auto length = std::char_traits<char_type>::length(value);
+      basic_string_view<char_type> sv(value, length);
+      specs_ ? write(sv, *specs_) : write(sv);
     }
-    return out();
+  }
+
+ public:
+  arg_formatter_base(OutputIt out, format_specs* s, locale_ref loc)
+      : out_(out), locale_(loc), specs_(s) {}
+
+  iterator operator()(monostate) {
+    FMT_ASSERT(false, "invalid argument type");
+    return out_;
+  }
+
+  template <typename T, FMT_ENABLE_IF(is_integral<T>::value)>
+  FMT_INLINE iterator operator()(T value) {
+    if (specs_)
+      write_int(value, *specs_);
+    else
+      out_ = detail::write<Char>(out_, value);
+    return out_;
+  }
+
+  iterator operator()(Char value) {
+    handle_char_specs(specs_,
+                      char_spec_handler(*this, static_cast<Char>(value)));
+    return out_;
+  }
+
+  iterator operator()(bool value) {
+    if (specs_ && specs_->type) return (*this)(value ? 1 : 0);
+    write(value != 0);
+    return out_;
+  }
+
+  template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+  iterator operator()(T value) {
+    auto specs = specs_ ? *specs_ : format_specs();
+    if (const_check(is_supported_floating_point(value)))
+      out_ = detail::write(out_, value, specs, locale_);
+    else
+      FMT_ASSERT(false, "unsupported float argument type");
+    return out_;
+  }
+
+  iterator operator()(const Char* value) {
+    if (!specs_) return write(value), out_;
+    handle_cstring_type_spec(specs_->type, cstring_spec_handler(*this, value));
+    return out_;
+  }
+
+  iterator operator()(basic_string_view<Char> value) {
+    if (specs_) {
+      check_string_type_spec(specs_->type, error_handler());
+      write(value, *specs_);
+    } else {
+      write(value);
+    }
+    return out_;
   }
 
   iterator operator()(const void* value) {
-    if (specs_)
-      check_pointer_type_spec(specs_->type, internal::error_handler());
+    if (specs_) check_pointer_type_spec(specs_->type, error_handler());
     write_pointer(value);
-    return out();
+    return out_;
   }
 };
 
@@ -2109,7 +2131,7 @@ template <typename Char> class specs_setter {
 
 template <typename ErrorHandler> class numeric_specs_checker {
  public:
-  FMT_CONSTEXPR numeric_specs_checker(ErrorHandler& eh, internal::type arg_type)
+  FMT_CONSTEXPR numeric_specs_checker(ErrorHandler& eh, detail::type arg_type)
       : error_handler_(eh), arg_type_(arg_type) {}
 
   FMT_CONSTEXPR void require_numeric_argument() {
@@ -2132,18 +2154,24 @@ template <typename ErrorHandler> class numeric_specs_checker {
 
  private:
   ErrorHandler& error_handler_;
-  internal::type arg_type_;
+  detail::type arg_type_;
 };
 
 // A format specifier handler that checks if specifiers are consistent with the
 // argument type.
 template <typename Handler> class specs_checker : public Handler {
+ private:
+  numeric_specs_checker<Handler> checker_;
+
+  // Suppress an MSVC warning about using this in initializer list.
+  FMT_CONSTEXPR Handler& error_handler() { return *this; }
+
  public:
-  FMT_CONSTEXPR specs_checker(const Handler& handler, internal::type arg_type)
-      : Handler(handler), checker_(*this, arg_type) {}
+  FMT_CONSTEXPR specs_checker(const Handler& handler, detail::type arg_type)
+      : Handler(handler), checker_(error_handler(), arg_type) {}
 
   FMT_CONSTEXPR specs_checker(const specs_checker& other)
-      : Handler(other), checker_(*this, other.arg_type_) {}
+      : Handler(other), checker_(error_handler(), other.arg_type_) {}
 
   FMT_CONSTEXPR void on_align(align_t align) {
     if (align == align::numeric) checker_.require_numeric_argument();
@@ -2176,9 +2204,6 @@ template <typename Handler> class specs_checker : public Handler {
   }
 
   FMT_CONSTEXPR void end_precision() { checker_.check_precision(); }
-
- private:
-  numeric_specs_checker<Handler> checker_;
 };
 
 template <template <typename> class Handler, typename FormatArg,
@@ -2191,10 +2216,10 @@ FMT_CONSTEXPR int get_dynamic_spec(FormatArg arg, ErrorHandler eh) {
 
 struct auto_id {};
 
-template <typename Context>
-FMT_CONSTEXPR typename Context::format_arg get_arg(Context& ctx, int id) {
+template <typename Context, typename ID>
+FMT_CONSTEXPR typename Context::format_arg get_arg(Context& ctx, ID id) {
   auto arg = ctx.arg(id);
-  if (!arg) ctx.on_error("argument index out of range");
+  if (!arg) ctx.on_error("argument not found");
   return arg;
 }
 
@@ -2227,17 +2252,17 @@ class specs_handler : public specs_setter<typename Context::char_type> {
   using format_arg = typename Context::format_arg;
 
   FMT_CONSTEXPR format_arg get_arg(auto_id) {
-    return internal::get_arg(context_, parse_context_.next_arg_id());
+    return detail::get_arg(context_, parse_context_.next_arg_id());
   }
 
   FMT_CONSTEXPR format_arg get_arg(int arg_id) {
     parse_context_.check_arg_id(arg_id);
-    return internal::get_arg(context_, arg_id);
+    return detail::get_arg(context_, arg_id);
   }
 
   FMT_CONSTEXPR format_arg get_arg(basic_string_view<char_type> arg_id) {
     parse_context_.check_arg_id(arg_id);
-    return context_.arg(arg_id);
+    return detail::get_arg(context_, arg_id);
   }
 
   ParseContext& parse_context_;
@@ -2424,7 +2449,7 @@ FMT_CONSTEXPR const Char* parse_align(const Char* begin, const Char* end,
     case '>':
       align = align::right;
       break;
-#if FMT_NUMERIC_ALIGN
+#if FMT_DEPRECATED_NUMERIC_ALIGN
     case '=':
       align = align::numeric;
       break;
@@ -2555,26 +2580,75 @@ template <>
 inline bool find<false, char>(const char* first, const char* last, char value,
                               const char*& out) {
   out = static_cast<const char*>(
-      std::memchr(first, value, internal::to_unsigned(last - first)));
+      std::memchr(first, value, detail::to_unsigned(last - first)));
   return out != nullptr;
 }
 
 template <typename Handler, typename Char> struct id_adapter {
-  FMT_CONSTEXPR void operator()() { handler.on_arg_id(); }
-  FMT_CONSTEXPR void operator()(int id) { handler.on_arg_id(id); }
+  Handler& handler;
+  int arg_id;
+
+  FMT_CONSTEXPR void operator()() { arg_id = handler.on_arg_id(); }
+  FMT_CONSTEXPR void operator()(int id) { arg_id = handler.on_arg_id(id); }
   FMT_CONSTEXPR void operator()(basic_string_view<Char> id) {
-    handler.on_arg_id(id);
+    arg_id = handler.on_arg_id(id);
   }
   FMT_CONSTEXPR void on_error(const char* message) {
     handler.on_error(message);
   }
-  Handler& handler;
 };
 
+template <typename Char, typename Handler>
+FMT_CONSTEXPR const Char* parse_replacement_field(const Char* begin,
+                                                  const Char* end,
+                                                  Handler&& handler) {
+  ++begin;
+  if (begin == end) return handler.on_error("invalid format string"), end;
+  if (static_cast<char>(*begin) == '}') {
+    handler.on_replacement_field(handler.on_arg_id(), begin);
+  } else if (*begin == '{') {
+    handler.on_text(begin, begin + 1);
+  } else {
+    auto adapter = id_adapter<Handler, Char>{handler, 0};
+    begin = parse_arg_id(begin, end, adapter);
+    Char c = begin != end ? *begin : Char();
+    if (c == '}') {
+      handler.on_replacement_field(adapter.arg_id, begin);
+    } else if (c == ':') {
+      begin = handler.on_format_specs(adapter.arg_id, begin + 1, end);
+      if (begin == end || *begin != '}')
+        return handler.on_error("unknown format specifier"), end;
+    } else {
+      return handler.on_error("missing '}' in format string"), end;
+    }
+  }
+  return begin + 1;
+}
+
 template <bool IS_CONSTEXPR, typename Char, typename Handler>
-FMT_CONSTEXPR void parse_format_string(basic_string_view<Char> format_str,
-                                       Handler&& handler) {
-  struct pfs_writer {
+FMT_CONSTEXPR_DECL FMT_INLINE void parse_format_string(
+    basic_string_view<Char> format_str, Handler&& handler) {
+  auto begin = format_str.data();
+  auto end = begin + format_str.size();
+  if (end - begin < 32) {
+    // Use a simple loop instead of memchr for small strings.
+    const Char* p = begin;
+    while (p != end) {
+      auto c = *p++;
+      if (c == '{') {
+        handler.on_text(begin, p - 1);
+        begin = p = parse_replacement_field(p - 1, end, handler);
+      } else if (c == '}') {
+        if (p == end || *p != '}')
+          return handler.on_error("unmatched '}' in format string");
+        handler.on_text(begin, p);
+        begin = ++p;
+      }
+    }
+    handler.on_text(begin, end);
+    return;
+  }
+  struct writer {
     FMT_CONSTEXPR void operator()(const Char* begin, const Char* end) {
       if (begin == end) return;
       for (;;) {
@@ -2590,8 +2664,6 @@ FMT_CONSTEXPR void parse_format_string(basic_string_view<Char> format_str,
     }
     Handler& handler_;
   } write{handler};
-  auto begin = format_str.data();
-  auto end = begin + format_str.size();
   while (begin != end) {
     // Doing two passes with memchr (one for '{' and another for '}') is up to
     // 2.5x faster than the naive one-pass implementation on big format strings.
@@ -2599,27 +2671,7 @@ FMT_CONSTEXPR void parse_format_string(basic_string_view<Char> format_str,
     if (*begin != '{' && !find<IS_CONSTEXPR>(begin + 1, end, '{', p))
       return write(begin, end);
     write(begin, p);
-    ++p;
-    if (p == end) return handler.on_error("invalid format string");
-    if (static_cast<char>(*p) == '}') {
-      handler.on_arg_id();
-      handler.on_replacement_field(p);
-    } else if (*p == '{') {
-      handler.on_text(p, p + 1);
-    } else {
-      p = parse_arg_id(p, end, id_adapter<Handler, Char>{handler});
-      Char c = p != end ? *p : Char();
-      if (c == '}') {
-        handler.on_replacement_field(p);
-      } else if (c == ':') {
-        p = handler.on_format_specs(p + 1, end);
-        if (p == end || *p != '}')
-          return handler.on_error("unknown format specifier");
-      } else {
-        return handler.on_error("missing '}' in format string");
-      }
-    }
-    begin = p + 1;
+    begin = parse_replacement_field(p, end, handler);
   }
 }
 
@@ -2629,44 +2681,121 @@ FMT_CONSTEXPR const typename ParseContext::char_type* parse_format_specs(
   using char_type = typename ParseContext::char_type;
   using context = buffer_context<char_type>;
   using mapped_type =
-      conditional_t<internal::mapped_type_constant<T, context>::value !=
+      conditional_t<detail::mapped_type_constant<T, context>::value !=
                         type::custom_type,
                     decltype(arg_mapper<context>().map(std::declval<T>())), T>;
   auto f = conditional_t<has_formatter<mapped_type, context>::value,
                          formatter<mapped_type, char_type>,
-                         internal::fallback_formatter<T, char_type>>();
+                         detail::fallback_formatter<T, char_type>>();
   return f.parse(ctx);
 }
 
+template <typename ArgFormatter, typename Char, typename Context>
+struct format_handler : detail::error_handler {
+  basic_format_parse_context<Char> parse_context;
+  Context context;
+
+  format_handler(typename ArgFormatter::iterator out,
+                 basic_string_view<Char> str,
+                 basic_format_args<Context> format_args, detail::locale_ref loc)
+      : parse_context(str), context(out, format_args, loc) {}
+
+  void on_text(const Char* begin, const Char* end) {
+    auto size = to_unsigned(end - begin);
+    auto out = context.out();
+    auto&& it = reserve(out, size);
+    it = std::copy_n(begin, size, it);
+    context.advance_to(out);
+  }
+
+  int on_arg_id() { return parse_context.next_arg_id(); }
+  int on_arg_id(int id) { return parse_context.check_arg_id(id), id; }
+  int on_arg_id(basic_string_view<Char> id) {
+    int arg_id = context.arg_id(id);
+    if (arg_id < 0) on_error("argument not found");
+    return arg_id;
+  }
+
+  FMT_INLINE void on_replacement_field(int id, const Char*) {
+    auto arg = get_arg(context, id);
+    context.advance_to(visit_format_arg(
+        default_arg_formatter<typename ArgFormatter::iterator, Char>{
+            context.out(), context.args(), context.locale()},
+        arg));
+  }
+
+  const Char* on_format_specs(int id, const Char* begin, const Char* end) {
+    advance_to(parse_context, begin);
+    auto arg = get_arg(context, id);
+    custom_formatter<Context> f(parse_context, context);
+    if (visit_format_arg(f, arg)) return parse_context.begin();
+    basic_format_specs<Char> specs;
+    using parse_context_t = basic_format_parse_context<Char>;
+    specs_checker<specs_handler<parse_context_t, Context>> handler(
+        specs_handler<parse_context_t, Context>(specs, parse_context, context),
+        arg.type());
+    begin = parse_format_specs(begin, end, handler);
+    if (begin == end || *begin != '}') on_error("missing '}' in format string");
+    advance_to(parse_context, begin);
+    context.advance_to(
+        visit_format_arg(ArgFormatter(context, &parse_context, &specs), arg));
+    return begin;
+  }
+};
+
+// A parse context with extra argument id checks. It is only used at compile
+// time because adding checks at runtime would introduce substantial overhead
+// and would be redundant since argument ids are checked when arguments are
+// retrieved anyway.
+template <typename Char, typename ErrorHandler = error_handler>
+class compile_parse_context
+    : public basic_format_parse_context<Char, ErrorHandler> {
+ private:
+  int num_args_;
+  using base = basic_format_parse_context<Char, ErrorHandler>;
+
+ public:
+  explicit FMT_CONSTEXPR compile_parse_context(
+      basic_string_view<Char> format_str, int num_args = max_value<int>(),
+      ErrorHandler eh = {})
+      : base(format_str, eh), num_args_(num_args) {}
+
+  FMT_CONSTEXPR int next_arg_id() {
+    int id = base::next_arg_id();
+    if (id >= num_args_) this->on_error("argument not found");
+    return id;
+  }
+
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    base::check_arg_id(id);
+    if (id >= num_args_) this->on_error("argument not found");
+  }
+  using base::check_arg_id;
+};
+
 template <typename Char, typename ErrorHandler, typename... Args>
 class format_string_checker {
  public:
   explicit FMT_CONSTEXPR format_string_checker(
       basic_string_view<Char> format_str, ErrorHandler eh)
-      : arg_id_(-1),
-        context_(format_str, eh),
+      : context_(format_str, num_args, eh),
         parse_funcs_{&parse_format_specs<Args, parse_context_type>...} {}
 
   FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
 
-  FMT_CONSTEXPR void on_arg_id() {
-    arg_id_ = context_.next_arg_id();
-    check_arg_id();
-  }
-  FMT_CONSTEXPR void on_arg_id(int id) {
-    arg_id_ = id;
-    context_.check_arg_id(id);
-    check_arg_id();
-  }
-  FMT_CONSTEXPR void on_arg_id(basic_string_view<Char>) {
+  FMT_CONSTEXPR int on_arg_id() { return context_.next_arg_id(); }
+  FMT_CONSTEXPR int on_arg_id(int id) { return context_.check_arg_id(id), id; }
+  FMT_CONSTEXPR int on_arg_id(basic_string_view<Char>) {
     on_error("compile-time checks don't support named arguments");
+    return 0;
   }
 
-  FMT_CONSTEXPR void on_replacement_field(const Char*) {}
+  FMT_CONSTEXPR void on_replacement_field(int, const Char*) {}
 
-  FMT_CONSTEXPR const Char* on_format_specs(const Char* begin, const Char*) {
+  FMT_CONSTEXPR const Char* on_format_specs(int id, const Char* begin,
+                                            const Char*) {
     advance_to(context_, begin);
-    return arg_id_ < num_args ? parse_funcs_[arg_id_](context_) : begin;
+    return id < num_args ? parse_funcs_[id](context_) : begin;
   }
 
   FMT_CONSTEXPR void on_error(const char* message) {
@@ -2674,35 +2803,66 @@ class format_string_checker {
   }
 
  private:
-  using parse_context_type = basic_format_parse_context<Char, ErrorHandler>;
+  using parse_context_type = compile_parse_context<Char, ErrorHandler>;
   enum { num_args = sizeof...(Args) };
 
-  FMT_CONSTEXPR void check_arg_id() {
-    if (arg_id_ >= num_args) context_.on_error("argument index out of range");
-  }
-
   // Format specifier parsing function.
   using parse_func = const Char* (*)(parse_context_type&);
 
-  int arg_id_;
   parse_context_type context_;
   parse_func parse_funcs_[num_args > 0 ? num_args : 1];
 };
 
-template <typename Char, typename ErrorHandler, typename... Args>
-FMT_CONSTEXPR bool do_check_format_string(basic_string_view<Char> s,
-                                          ErrorHandler eh = ErrorHandler()) {
-  format_string_checker<Char, ErrorHandler, Args...> checker(s, eh);
-  parse_format_string<true>(s, checker);
-  return true;
+// Converts string literals to basic_string_view.
+template <typename Char, size_t N>
+FMT_CONSTEXPR basic_string_view<Char> compile_string_to_view(
+    const Char (&s)[N]) {
+  // Remove trailing null character if needed. Won't be present if this is used
+  // with raw character array (i.e. not defined as a string).
+  return {s,
+          N - ((std::char_traits<Char>::to_int_type(s[N - 1]) == 0) ? 1 : 0)};
 }
 
+// Converts string_view to basic_string_view.
+template <typename Char>
+FMT_CONSTEXPR basic_string_view<Char> compile_string_to_view(
+    const std_string_view<Char>& s) {
+  return {s.data(), s.size()};
+}
+
+#define FMT_STRING_IMPL(s, base)                                  \
+  [] {                                                            \
+    /* Use a macro-like name to avoid shadowing warnings. */      \
+    struct FMT_COMPILE_STRING : base {                            \
+      using char_type = fmt::remove_cvref_t<decltype(s[0])>;      \
+      FMT_MAYBE_UNUSED FMT_CONSTEXPR                              \
+      operator fmt::basic_string_view<char_type>() const {        \
+        return fmt::detail::compile_string_to_view<char_type>(s); \
+      }                                                           \
+    };                                                            \
+    return FMT_COMPILE_STRING();                                  \
+  }()
+
+/**
+  \rst
+  Constructs a compile-time format string from a string literal *s*.
+
+  **Example**::
+
+    // A compile-time error because 'd' is an invalid specifier for strings.
+    std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
+  \endrst
+ */
+#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::compile_string)
+
 template <typename... Args, typename S,
           enable_if_t<(is_compile_string<S>::value), int>>
 void check_format_string(S format_str) {
-  FMT_CONSTEXPR_DECL bool invalid_format = internal::do_check_format_string<
-      typename S::char_type, internal::error_handler,
-      remove_const_t<remove_reference_t<Args>>...>(to_string_view(format_str));
+  FMT_CONSTEXPR_DECL auto s = to_string_view(format_str);
+  using checker = format_string_checker<typename S::char_type, error_handler,
+                                        remove_cvref_t<Args>...>;
+  FMT_CONSTEXPR_DECL bool invalid_format =
+      (parse_format_string<true>(s, checker(s, {})), true);
   (void)invalid_format;
 }
 
@@ -2713,44 +2873,37 @@ void handle_dynamic_spec(int& value, arg_ref<typename Context::char_type> ref,
   case arg_id_kind::none:
     break;
   case arg_id_kind::index:
-    value = internal::get_dynamic_spec<Handler>(ctx.arg(ref.val.index),
-                                                ctx.error_handler());
+    value = detail::get_dynamic_spec<Handler>(ctx.arg(ref.val.index),
+                                              ctx.error_handler());
     break;
   case arg_id_kind::name:
-    value = internal::get_dynamic_spec<Handler>(ctx.arg(ref.val.name),
-                                                ctx.error_handler());
+    value = detail::get_dynamic_spec<Handler>(ctx.arg(ref.val.name),
+                                              ctx.error_handler());
     break;
   }
 }
 
-using format_func = void (*)(internal::buffer<char>&, int, string_view);
+using format_func = void (*)(detail::buffer<char>&, int, string_view);
 
 FMT_API void format_error_code(buffer<char>& out, int error_code,
                                string_view message) FMT_NOEXCEPT;
 
 FMT_API void report_error(format_func func, int error_code,
                           string_view message) FMT_NOEXCEPT;
-}  // namespace internal
-
-template <typename Range>
-using basic_writer FMT_DEPRECATED_ALIAS = internal::basic_writer<Range>;
-using writer FMT_DEPRECATED_ALIAS = internal::writer;
-using wwriter FMT_DEPRECATED_ALIAS =
-    internal::basic_writer<buffer_range<wchar_t>>;
 
 /** The default argument formatter. */
-template <typename Range>
-class arg_formatter : public internal::arg_formatter_base<Range> {
+template <typename OutputIt, typename Char>
+class arg_formatter : public arg_formatter_base<OutputIt, Char> {
  private:
-  using char_type = typename Range::value_type;
-  using base = internal::arg_formatter_base<Range>;
-  using context_type = basic_format_context<typename base::iterator, char_type>;
+  using char_type = Char;
+  using base = arg_formatter_base<OutputIt, Char>;
+  using context_type = basic_format_context<OutputIt, Char>;
 
   context_type& ctx_;
   basic_format_parse_context<char_type>* parse_ctx_;
+  const Char* ptr_;
 
  public:
-  using range = Range;
   using iterator = typename base::iterator;
   using format_specs = typename base::format_specs;
 
@@ -2764,19 +2917,26 @@ class arg_formatter : public internal::arg_formatter_base<Range> {
   explicit arg_formatter(
       context_type& ctx,
       basic_format_parse_context<char_type>* parse_ctx = nullptr,
-      format_specs* specs = nullptr)
-      : base(Range(ctx.out()), specs, ctx.locale()),
+      format_specs* specs = nullptr, const Char* ptr = nullptr)
+      : base(ctx.out(), specs, ctx.locale()),
         ctx_(ctx),
-        parse_ctx_(parse_ctx) {}
+        parse_ctx_(parse_ctx),
+        ptr_(ptr) {}
 
   using base::operator();
 
   /** Formats an argument of a user-defined type. */
   iterator operator()(typename basic_format_arg<context_type>::handle handle) {
+    if (ptr_) advance_to(*parse_ctx_, ptr_);
     handle.format(*parse_ctx_, ctx_);
     return ctx_.out();
   }
 };
+}  // namespace detail
+
+template <typename OutputIt, typename Char>
+using arg_formatter FMT_DEPRECATED_ALIAS =
+  detail::arg_formatter<OutputIt, Char>;
 
 /**
  An error returned by an operating system or a language runtime,
@@ -2841,7 +3001,7 @@ class FMT_API system_error : public std::runtime_error {
   may look like "Unknown error -1" and is platform-dependent.
   \endrst
  */
-FMT_API void format_system_error(internal::buffer<char>& out, int error_code,
+FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
                                  string_view message) FMT_NOEXCEPT;
 
 // Reports a system error without throwing an exception.
@@ -2858,47 +3018,32 @@ class format_int {
   mutable char buffer_[buffer_size];
   char* str_;
 
-  // Formats value in reverse and returns a pointer to the beginning.
-  char* format_decimal(unsigned long long value) {
-    char* ptr = buffer_ + (buffer_size - 1);  // Parens to workaround MSVC bug.
-    while (value >= 100) {
-      // Integer division is slow so do it for a group of two digits instead
-      // of for every digit. The idea comes from the talk by Alexandrescu
-      // "Three Optimization Tips for C++". See speed-test for a comparison.
-      auto index = static_cast<unsigned>((value % 100) * 2);
-      value /= 100;
-      *--ptr = internal::data::digits[index + 1];
-      *--ptr = internal::data::digits[index];
-    }
-    if (value < 10) {
-      *--ptr = static_cast<char>('0' + value);
-      return ptr;
-    }
-    auto index = static_cast<unsigned>(value * 2);
-    *--ptr = internal::data::digits[index + 1];
-    *--ptr = internal::data::digits[index];
-    return ptr;
+  template <typename UInt> char* format_unsigned(UInt value) {
+    auto n = static_cast<detail::uint32_or_64_or_128_t<UInt>>(value);
+    return detail::format_decimal(buffer_, n, buffer_size - 1).begin;
   }
 
-  void format_signed(long long value) {
-    auto abs_value = static_cast<unsigned long long>(value);
+  template <typename Int> char* format_signed(Int value) {
+    auto abs_value = static_cast<detail::uint32_or_64_or_128_t<Int>>(value);
     bool negative = value < 0;
     if (negative) abs_value = 0 - abs_value;
-    str_ = format_decimal(abs_value);
-    if (negative) *--str_ = '-';
+    auto begin = format_unsigned(abs_value);
+    if (negative) *--begin = '-';
+    return begin;
   }
 
  public:
-  explicit format_int(int value) { format_signed(value); }
-  explicit format_int(long value) { format_signed(value); }
-  explicit format_int(long long value) { format_signed(value); }
-  explicit format_int(unsigned value) : str_(format_decimal(value)) {}
-  explicit format_int(unsigned long value) : str_(format_decimal(value)) {}
-  explicit format_int(unsigned long long value) : str_(format_decimal(value)) {}
+  explicit format_int(int value) : str_(format_signed(value)) {}
+  explicit format_int(long value) : str_(format_signed(value)) {}
+  explicit format_int(long long value) : str_(format_signed(value)) {}
+  explicit format_int(unsigned value) : str_(format_unsigned(value)) {}
+  explicit format_int(unsigned long value) : str_(format_unsigned(value)) {}
+  explicit format_int(unsigned long long value)
+      : str_(format_unsigned(value)) {}
 
   /** Returns the number of characters written to the output buffer. */
-  std::size_t size() const {
-    return internal::to_unsigned(buffer_ - str_ + buffer_size - 1);
+  size_t size() const {
+    return detail::to_unsigned(buffer_ - str_ + buffer_size - 1);
   }
 
   /**
@@ -2924,75 +3069,71 @@ class format_int {
   std::string str() const { return std::string(str_, size()); }
 };
 
-// A formatter specialization for the core types corresponding to internal::type
+// A formatter specialization for the core types corresponding to detail::type
 // constants.
 template <typename T, typename Char>
 struct formatter<T, Char,
-                 enable_if_t<internal::type_constant<T, Char>::value !=
-                             internal::type::custom_type>> {
+                 enable_if_t<detail::type_constant<T, Char>::value !=
+                             detail::type::custom_type>> {
   FMT_CONSTEXPR formatter() = default;
 
   // Parses format specifiers stopping either at the end of the range or at the
   // terminating '}'.
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    using handler_type = internal::dynamic_specs_handler<ParseContext>;
-    auto type = internal::type_constant<T, Char>::value;
-    internal::specs_checker<handler_type> handler(handler_type(specs_, ctx),
-                                                  type);
+    using handler_type = detail::dynamic_specs_handler<ParseContext>;
+    auto type = detail::type_constant<T, Char>::value;
+    detail::specs_checker<handler_type> handler(handler_type(specs_, ctx),
+                                                type);
     auto it = parse_format_specs(ctx.begin(), ctx.end(), handler);
     auto eh = ctx.error_handler();
     switch (type) {
-    case internal::type::none_type:
-    case internal::type::named_arg_type:
+    case detail::type::none_type:
       FMT_ASSERT(false, "invalid argument type");
       break;
-    case internal::type::int_type:
-    case internal::type::uint_type:
-    case internal::type::long_long_type:
-    case internal::type::ulong_long_type:
-    case internal::type::int128_type:
-    case internal::type::uint128_type:
-    case internal::type::bool_type:
+    case detail::type::int_type:
+    case detail::type::uint_type:
+    case detail::type::long_long_type:
+    case detail::type::ulong_long_type:
+    case detail::type::int128_type:
+    case detail::type::uint128_type:
+    case detail::type::bool_type:
       handle_int_type_spec(specs_.type,
-                           internal::int_type_checker<decltype(eh)>(eh));
+                           detail::int_type_checker<decltype(eh)>(eh));
       break;
-    case internal::type::char_type:
+    case detail::type::char_type:
       handle_char_specs(
-          &specs_, internal::char_specs_checker<decltype(eh)>(specs_.type, eh));
+          &specs_, detail::char_specs_checker<decltype(eh)>(specs_.type, eh));
       break;
-    case internal::type::float_type:
-      if (internal::const_check(FMT_USE_FLOAT)) {
-        internal::parse_float_type_spec(specs_, eh);
-      } else {
+    case detail::type::float_type:
+      if (detail::const_check(FMT_USE_FLOAT))
+        detail::parse_float_type_spec(specs_, eh);
+      else
         FMT_ASSERT(false, "float support disabled");
-      }
       break;
-    case internal::type::double_type:
-      if (internal::const_check(FMT_USE_DOUBLE)) {
-        internal::parse_float_type_spec(specs_, eh);
-      } else {
+    case detail::type::double_type:
+      if (detail::const_check(FMT_USE_DOUBLE))
+        detail::parse_float_type_spec(specs_, eh);
+      else
         FMT_ASSERT(false, "double support disabled");
-      }
       break;
-    case internal::type::long_double_type:
-      if (internal::const_check(FMT_USE_LONG_DOUBLE)) {
-        internal::parse_float_type_spec(specs_, eh);
-      } else {
+    case detail::type::long_double_type:
+      if (detail::const_check(FMT_USE_LONG_DOUBLE))
+        detail::parse_float_type_spec(specs_, eh);
+      else
         FMT_ASSERT(false, "long double support disabled");
-      }
       break;
-    case internal::type::cstring_type:
-      internal::handle_cstring_type_spec(
-          specs_.type, internal::cstring_type_checker<decltype(eh)>(eh));
+    case detail::type::cstring_type:
+      detail::handle_cstring_type_spec(
+          specs_.type, detail::cstring_type_checker<decltype(eh)>(eh));
       break;
-    case internal::type::string_type:
-      internal::check_string_type_spec(specs_.type, eh);
+    case detail::type::string_type:
+      detail::check_string_type_spec(specs_.type, eh);
       break;
-    case internal::type::pointer_type:
-      internal::check_pointer_type_spec(specs_.type, eh);
+    case detail::type::pointer_type:
+      detail::check_pointer_type_spec(specs_.type, eh);
       break;
-    case internal::type::custom_type:
+    case detail::type::custom_type:
       // Custom format specifiers should be checked in parse functions of
       // formatter specializations.
       break;
@@ -3002,19 +3143,18 @@ struct formatter<T, Char,
 
   template <typename FormatContext>
   auto format(const T& val, FormatContext& ctx) -> decltype(ctx.out()) {
-    internal::handle_dynamic_spec<internal::width_checker>(
-        specs_.width, specs_.width_ref, ctx);
-    internal::handle_dynamic_spec<internal::precision_checker>(
+    detail::handle_dynamic_spec<detail::width_checker>(specs_.width,
+                                                       specs_.width_ref, ctx);
+    detail::handle_dynamic_spec<detail::precision_checker>(
         specs_.precision, specs_.precision_ref, ctx);
-    using range_type =
-        internal::output_range<typename FormatContext::iterator,
-                               typename FormatContext::char_type>;
-    return visit_format_arg(arg_formatter<range_type>(ctx, nullptr, &specs_),
-                            internal::make_arg<FormatContext>(val));
+    using af = detail::arg_formatter<typename FormatContext::iterator,
+                                     typename FormatContext::char_type>;
+    return visit_format_arg(af(ctx, nullptr, &specs_),
+                            detail::make_arg<FormatContext>(val));
   }
 
  private:
-  internal::dynamic_format_specs<Char> specs_;
+  detail::dynamic_format_specs<Char> specs_;
 };
 
 #define FMT_FORMAT_AS(Type, Base)                                             \
@@ -3035,7 +3175,7 @@ FMT_FORMAT_AS(unsigned long, unsigned long long);
 FMT_FORMAT_AS(Char*, const Char*);
 FMT_FORMAT_AS(std::basic_string<Char>, basic_string_view<Char>);
 FMT_FORMAT_AS(std::nullptr_t, const void*);
-FMT_FORMAT_AS(internal::std_string_view<Char>, basic_string_view<Char>);
+FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
 
 template <typename Char>
 struct formatter<void*, Char> : formatter<const void*, Char> {
@@ -3065,7 +3205,7 @@ struct formatter<Char[N], Char> : formatter<basic_string_view<Char>, Char> {
 //   };
 template <typename Char = char> class dynamic_formatter {
  private:
-  struct null_handler : internal::error_handler {
+  struct null_handler : detail::error_handler {
     void on_align(align_t) {}
     void on_plus() {}
     void on_minus() {}
@@ -3078,16 +3218,15 @@ template <typename Char = char> class dynamic_formatter {
   auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     format_str_ = ctx.begin();
     // Checks are deferred to formatting time when the argument type is known.
-    internal::dynamic_specs_handler<ParseContext> handler(specs_, ctx);
+    detail::dynamic_specs_handler<ParseContext> handler(specs_, ctx);
     return parse_format_specs(ctx.begin(), ctx.end(), handler);
   }
 
   template <typename T, typename FormatContext>
   auto format(const T& val, FormatContext& ctx) -> decltype(ctx.out()) {
     handle_specs(ctx);
-    internal::specs_checker<null_handler> checker(
-        null_handler(),
-        internal::mapped_type_constant<T, FormatContext>::value);
+    detail::specs_checker<null_handler> checker(
+        null_handler(), detail::mapped_type_constant<T, FormatContext>::value);
     checker.on_align(specs_.align);
     switch (specs_.sign) {
     case sign::none:
@@ -3104,104 +3243,47 @@ template <typename Char = char> class dynamic_formatter {
     }
     if (specs_.alt) checker.on_hash();
     if (specs_.precision >= 0) checker.end_precision();
-    using range = internal::output_range<typename FormatContext::iterator,
-                                         typename FormatContext::char_type>;
-    visit_format_arg(arg_formatter<range>(ctx, nullptr, &specs_),
-                     internal::make_arg<FormatContext>(val));
+    using af = detail::arg_formatter<typename FormatContext::iterator,
+                                     typename FormatContext::char_type>;
+    visit_format_arg(af(ctx, nullptr, &specs_),
+                     detail::make_arg<FormatContext>(val));
     return ctx.out();
   }
 
  private:
   template <typename Context> void handle_specs(Context& ctx) {
-    internal::handle_dynamic_spec<internal::width_checker>(
-        specs_.width, specs_.width_ref, ctx);
-    internal::handle_dynamic_spec<internal::precision_checker>(
+    detail::handle_dynamic_spec<detail::width_checker>(specs_.width,
+                                                       specs_.width_ref, ctx);
+    detail::handle_dynamic_spec<detail::precision_checker>(
         specs_.precision, specs_.precision_ref, ctx);
   }
 
-  internal::dynamic_format_specs<Char> specs_;
+  detail::dynamic_format_specs<Char> specs_;
   const Char* format_str_;
 };
 
-template <typename Range, typename Char>
-typename basic_format_context<Range, Char>::format_arg
-basic_format_context<Range, Char>::arg(basic_string_view<char_type> name) {
-  map_.init(args_);
-  format_arg arg = map_.find(name);
-  if (arg.type() == internal::type::none_type)
-    this->on_error("argument not found");
-  return arg;
-}
-
 template <typename Char, typename ErrorHandler>
 FMT_CONSTEXPR void advance_to(
     basic_format_parse_context<Char, ErrorHandler>& ctx, const Char* p) {
   ctx.advance_to(ctx.begin() + (p - &*ctx.begin()));
 }
 
-template <typename ArgFormatter, typename Char, typename Context>
-struct format_handler : internal::error_handler {
-  using range = typename ArgFormatter::range;
-
-  format_handler(range r, basic_string_view<Char> str,
-                 basic_format_args<Context> format_args,
-                 internal::locale_ref loc)
-      : parse_context(str), context(r.begin(), format_args, loc) {}
-
-  void on_text(const Char* begin, const Char* end) {
-    auto size = internal::to_unsigned(end - begin);
-    auto out = context.out();
-    auto&& it = internal::reserve(out, size);
-    it = std::copy_n(begin, size, it);
-    context.advance_to(out);
-  }
-
-  void get_arg(int id) { arg = internal::get_arg(context, id); }
-
-  void on_arg_id() { get_arg(parse_context.next_arg_id()); }
-  void on_arg_id(int id) {
-    parse_context.check_arg_id(id);
-    get_arg(id);
-  }
-  void on_arg_id(basic_string_view<Char> id) { arg = context.arg(id); }
-
-  void on_replacement_field(const Char* p) {
-    advance_to(parse_context, p);
-    context.advance_to(
-        visit_format_arg(ArgFormatter(context, &parse_context), arg));
-  }
-
-  const Char* on_format_specs(const Char* begin, const Char* end) {
-    advance_to(parse_context, begin);
-    internal::custom_formatter<Context> f(parse_context, context);
-    if (visit_format_arg(f, arg)) return parse_context.begin();
-    basic_format_specs<Char> specs;
-    using internal::specs_handler;
-    using parse_context_t = basic_format_parse_context<Char>;
-    internal::specs_checker<specs_handler<parse_context_t, Context>> handler(
-        specs_handler<parse_context_t, Context>(specs, parse_context, context),
-        arg.type());
-    begin = parse_format_specs(begin, end, handler);
-    if (begin == end || *begin != '}') on_error("missing '}' in format string");
-    advance_to(parse_context, begin);
-    context.advance_to(
-        visit_format_arg(ArgFormatter(context, &parse_context, &specs), arg));
-    return begin;
-  }
-
-  basic_format_parse_context<Char> parse_context;
-  Context context;
-  basic_format_arg<Context> arg;
-};
-
 /** Formats arguments and writes the output to the range. */
 template <typename ArgFormatter, typename Char, typename Context>
 typename Context::iterator vformat_to(
-    typename ArgFormatter::range out, basic_string_view<Char> format_str,
+    typename ArgFormatter::iterator out, basic_string_view<Char> format_str,
     basic_format_args<Context> args,
-    internal::locale_ref loc = internal::locale_ref()) {
-  format_handler<ArgFormatter, Char, Context> h(out, format_str, args, loc);
-  internal::parse_format_string<false>(format_str, h);
+    detail::locale_ref loc = detail::locale_ref()) {
+  if (format_str.size() == 2 && detail::equal2(format_str.data(), "{}")) {
+    auto arg = args.get(0);
+    if (!arg) detail::error_handler().on_error("argument not found");
+    using iterator = typename ArgFormatter::iterator;
+    return visit_format_arg(
+        detail::default_arg_formatter<iterator, Char>{out, args, loc}, arg);
+  }
+  detail::format_handler<ArgFormatter, Char, Context> h(out, format_str, args,
+                                                        loc);
+  detail::parse_format_string<false>(format_str, h);
   return h.context.out();
 }
 
@@ -3228,44 +3310,42 @@ class bytes {
 template <> struct formatter<bytes> {
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    using handler_type = internal::dynamic_specs_handler<ParseContext>;
-    internal::specs_checker<handler_type> handler(handler_type(specs_, ctx),
-                                                  internal::type::string_type);
+    using handler_type = detail::dynamic_specs_handler<ParseContext>;
+    detail::specs_checker<handler_type> handler(handler_type(specs_, ctx),
+                                                detail::type::string_type);
     auto it = parse_format_specs(ctx.begin(), ctx.end(), handler);
-    internal::check_string_type_spec(specs_.type, ctx.error_handler());
+    detail::check_string_type_spec(specs_.type, ctx.error_handler());
     return it;
   }
 
   template <typename FormatContext>
   auto format(bytes b, FormatContext& ctx) -> decltype(ctx.out()) {
-    internal::handle_dynamic_spec<internal::width_checker>(
-        specs_.width, specs_.width_ref, ctx);
-    internal::handle_dynamic_spec<internal::precision_checker>(
+    detail::handle_dynamic_spec<detail::width_checker>(specs_.width,
+                                                       specs_.width_ref, ctx);
+    detail::handle_dynamic_spec<detail::precision_checker>(
         specs_.precision, specs_.precision_ref, ctx);
-    using range_type =
-        internal::output_range<typename FormatContext::iterator, char>;
-    internal::basic_writer<range_type> writer(range_type(ctx.out()));
-    writer.write_bytes(b.data_, specs_);
-    return writer.out();
+    return detail::write_bytes(ctx.out(), b.data_, specs_);
   }
 
  private:
-  internal::dynamic_format_specs<char> specs_;
+  detail::dynamic_format_specs<char> specs_;
 };
 
-template <typename It, typename Char> struct arg_join : internal::view {
+template <typename It, typename Sentinel, typename Char>
+struct arg_join : detail::view {
   It begin;
-  It end;
+  Sentinel end;
   basic_string_view<Char> sep;
 
-  arg_join(It b, It e, basic_string_view<Char> s) : begin(b), end(e), sep(s) {}
+  arg_join(It b, Sentinel e, basic_string_view<Char> s)
+      : begin(b), end(e), sep(s) {}
 };
 
-template <typename It, typename Char>
-struct formatter<arg_join<It, Char>, Char>
+template <typename It, typename Sentinel, typename Char>
+struct formatter<arg_join<It, Sentinel, Char>, Char>
     : formatter<typename std::iterator_traits<It>::value_type, Char> {
   template <typename FormatContext>
-  auto format(const arg_join<It, Char>& value, FormatContext& ctx)
+  auto format(const arg_join<It, Sentinel, Char>& value, FormatContext& ctx)
       -> decltype(ctx.out()) {
     using base = formatter<typename std::iterator_traits<It>::value_type, Char>;
     auto it = value.begin;
@@ -3286,13 +3366,13 @@ struct formatter<arg_join<It, Char>, Char>
   Returns an object that formats the iterator range `[begin, end)` with elements
   separated by `sep`.
  */
-template <typename It>
-arg_join<It, char> join(It begin, It end, string_view sep) {
+template <typename It, typename Sentinel>
+arg_join<It, Sentinel, char> join(It begin, Sentinel end, string_view sep) {
   return {begin, end, sep};
 }
 
-template <typename It>
-arg_join<It, wchar_t> join(It begin, It end, wstring_view sep) {
+template <typename It, typename Sentinel>
+arg_join<It, Sentinel, wchar_t> join(It begin, Sentinel end, wstring_view sep) {
   return {begin, end, sep};
 }
 
@@ -3313,14 +3393,15 @@ arg_join<It, wchar_t> join(It begin, It end, wstring_view sep) {
   \endrst
  */
 template <typename Range>
-arg_join<internal::iterator_t<const Range>, char> join(const Range& range,
-                                                       string_view sep) {
+arg_join<detail::iterator_t<const Range>, detail::sentinel_t<const Range>, char>
+join(const Range& range, string_view sep) {
   return join(std::begin(range), std::end(range), sep);
 }
 
 template <typename Range>
-arg_join<internal::iterator_t<const Range>, wchar_t> join(const Range& range,
-                                                          wstring_view sep) {
+arg_join<detail::iterator_t<const Range>, detail::sentinel_t<const Range>,
+         wchar_t>
+join(const Range& range, wstring_view sep) {
   return join(std::begin(range), std::end(range), sep);
 }
 
@@ -3335,8 +3416,21 @@ arg_join<internal::iterator_t<const Range>, wchar_t> join(const Range& range,
     std::string answer = fmt::to_string(42);
   \endrst
  */
-template <typename T> inline std::string to_string(const T& value) {
-  return format("{}", value);
+template <typename T, FMT_ENABLE_IF(!std::is_integral<T>::value)>
+inline std::string to_string(const T& value) {
+  std::string result;
+  detail::write<char>(std::back_inserter(result), value);
+  return result;
+}
+
+template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
+inline std::string to_string(T value) {
+  // The buffer should be large enough to store the number including the sign or
+  // "false" for bool.
+  constexpr int max_size = detail::digits10<T>() + 2;
+  char buffer[max_size > 5 ? max_size : 5];
+  char* begin = buffer;
+  return std::string(begin, detail::write<char>(begin, value));
 }
 
 /**
@@ -3346,36 +3440,65 @@ template <typename T> inline std::wstring to_wstring(const T& value) {
   return format(L"{}", value);
 }
 
-template <typename Char, std::size_t SIZE>
+template <typename Char, size_t SIZE>
 std::basic_string<Char> to_string(const basic_memory_buffer<Char, SIZE>& buf) {
-  return std::basic_string<Char>(buf.data(), buf.size());
+  auto size = buf.size();
+  detail::assume(size < std::basic_string<Char>().max_size());
+  return std::basic_string<Char>(buf.data(), size);
 }
 
 template <typename Char>
-typename buffer_context<Char>::iterator internal::vformat_to(
-    internal::buffer<Char>& buf, basic_string_view<Char> format_str,
+typename buffer_context<Char>::iterator detail::vformat_to(
+    detail::buffer<Char>& buf, basic_string_view<Char> format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
-  using range = buffer_range<Char>;
-  return vformat_to<arg_formatter<range>>(buf, to_string_view(format_str),
-                                          args);
+  using af = arg_formatter<typename buffer_context<Char>::iterator, Char>;
+  return vformat_to<af>(std::back_inserter(buf), to_string_view(format_str),
+                        args);
 }
 
+#ifndef FMT_HEADER_ONLY
+extern template format_context::iterator detail::vformat_to(
+    detail::buffer<char>&, string_view, basic_format_args<format_context>);
+namespace detail {
+extern template FMT_API std::string grouping_impl<char>(locale_ref loc);
+extern template FMT_API std::string grouping_impl<wchar_t>(locale_ref loc);
+extern template FMT_API char thousands_sep_impl<char>(locale_ref loc);
+extern template FMT_API wchar_t thousands_sep_impl<wchar_t>(locale_ref loc);
+extern template FMT_API char decimal_point_impl(locale_ref loc);
+extern template FMT_API wchar_t decimal_point_impl(locale_ref loc);
+extern template int format_float<double>(double value, int precision,
+                                         float_specs specs, buffer<char>& buf);
+extern template int format_float<long double>(long double value, int precision,
+                                              float_specs specs,
+                                              buffer<char>& buf);
+int snprintf_float(float value, int precision, float_specs specs,
+                   buffer<char>& buf) = delete;
+extern template int snprintf_float<double>(double value, int precision,
+                                           float_specs specs,
+                                           buffer<char>& buf);
+extern template int snprintf_float<long double>(long double value,
+                                                int precision,
+                                                float_specs specs,
+                                                buffer<char>& buf);
+}  // namespace detail
+#endif
+
 template <typename S, typename Char = char_t<S>,
-          FMT_ENABLE_IF(internal::is_string<S>::value)>
-inline typename buffer_context<Char>::iterator vformat_to(
-    internal::buffer<Char>& buf, const S& format_str,
-    basic_format_args<buffer_context<type_identity_t<Char>>> args) {
-  return internal::vformat_to(buf, to_string_view(format_str), args);
+          FMT_ENABLE_IF(detail::is_string<S>::value)>
+inline typename FMT_BUFFER_CONTEXT(Char)::iterator vformat_to(
+    detail::buffer<Char>& buf, const S& format_str,
+    basic_format_args<FMT_BUFFER_CONTEXT(type_identity_t<Char>)> args) {
+  return detail::vformat_to(buf, to_string_view(format_str), args);
 }
 
-template <typename S, typename... Args, std::size_t SIZE = inline_buffer_size,
-          typename Char = enable_if_t<internal::is_string<S>::value, char_t<S>>>
+template <typename S, typename... Args, size_t SIZE = inline_buffer_size,
+          typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
 inline typename buffer_context<Char>::iterator format_to(
     basic_memory_buffer<Char, SIZE>& buf, const S& format_str, Args&&... args) {
-  internal::check_format_string<Args...>(format_str);
+  detail::check_format_string<Args...>(format_str);
   using context = buffer_context<Char>;
-  return internal::vformat_to(buf, to_string_view(format_str),
-                              make_format_args<context>(args...));
+  return detail::vformat_to(buf, to_string_view(format_str),
+                            make_format_args<context>(args...));
 }
 
 template <typename OutputIt, typename Char = char>
@@ -3384,16 +3507,15 @@ using format_context_t = basic_format_context<OutputIt, Char>;
 template <typename OutputIt, typename Char = char>
 using format_args_t = basic_format_args<format_context_t<OutputIt, Char>>;
 
-template <typename S, typename OutputIt, typename... Args,
-          FMT_ENABLE_IF(
-              internal::is_output_iterator<OutputIt>::value &&
-              !internal::is_contiguous_back_insert_iterator<OutputIt>::value)>
+template <
+    typename S, typename OutputIt, typename... Args,
+    FMT_ENABLE_IF(detail::is_output_iterator<OutputIt>::value &&
+                  !detail::is_contiguous_back_insert_iterator<OutputIt>::value)>
 inline OutputIt vformat_to(
     OutputIt out, const S& format_str,
     format_args_t<type_identity_t<OutputIt>, char_t<S>> args) {
-  using range = internal::output_range<OutputIt, char_t<S>>;
-  return vformat_to<arg_formatter<range>>(range(out),
-                                          to_string_view(format_str), args);
+  using af = detail::arg_formatter<OutputIt, char_t<S>>;
+  return vformat_to<af>(out, to_string_view(format_str), args);
 }
 
 /**
@@ -3409,11 +3531,11 @@ inline OutputIt vformat_to(
  */
 template <typename OutputIt, typename S, typename... Args,
           FMT_ENABLE_IF(
-              internal::is_output_iterator<OutputIt>::value &&
-              !internal::is_contiguous_back_insert_iterator<OutputIt>::value &&
-              internal::is_string<S>::value)>
+              detail::is_output_iterator<OutputIt>::value &&
+              !detail::is_contiguous_back_insert_iterator<OutputIt>::value &&
+              detail::is_string<S>::value)>
 inline OutputIt format_to(OutputIt out, const S& format_str, Args&&... args) {
-  internal::check_format_string<Args...>(format_str);
+  detail::check_format_string<Args...>(format_str);
   using context = format_context_t<OutputIt, char_t<S>>;
   return vformat_to(out, to_string_view(format_str),
                     make_format_args<context>(args...));
@@ -3423,12 +3545,12 @@ template <typename OutputIt> struct format_to_n_result {
   /** Iterator past the end of the output range. */
   OutputIt out;
   /** Total (not truncated) output size. */
-  std::size_t size;
+  size_t size;
 };
 
 template <typename OutputIt, typename Char = typename OutputIt::value_type>
 using format_to_n_context =
-    format_context_t<internal::truncating_iterator<OutputIt>, Char>;
+    format_context_t<detail::truncating_iterator<OutputIt>, Char>;
 
 template <typename OutputIt, typename Char = typename OutputIt::value_type>
 using format_to_n_args = basic_format_args<format_to_n_context<OutputIt, Char>>;
@@ -3441,11 +3563,11 @@ make_format_to_n_args(const Args&... args) {
 }
 
 template <typename OutputIt, typename Char, typename... Args,
-          FMT_ENABLE_IF(internal::is_output_iterator<OutputIt>::value)>
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt>::value)>
 inline format_to_n_result<OutputIt> vformat_to_n(
-    OutputIt out, std::size_t n, basic_string_view<Char> format_str,
+    OutputIt out, size_t n, basic_string_view<Char> format_str,
     format_to_n_args<type_identity_t<OutputIt>, type_identity_t<Char>> args) {
-  auto it = vformat_to(internal::truncating_iterator<OutputIt>(out, n),
+  auto it = vformat_to(detail::truncating_iterator<OutputIt>(out, n),
                        format_str, args);
   return {it.base(), it.count()};
 }
@@ -3458,23 +3580,23 @@ inline format_to_n_result<OutputIt> vformat_to_n(
  \endrst
  */
 template <typename OutputIt, typename S, typename... Args,
-          FMT_ENABLE_IF(internal::is_string<S>::value&&
-                            internal::is_output_iterator<OutputIt>::value)>
-inline format_to_n_result<OutputIt> format_to_n(OutputIt out, std::size_t n,
+          FMT_ENABLE_IF(detail::is_string<S>::value&&
+                            detail::is_output_iterator<OutputIt>::value)>
+inline format_to_n_result<OutputIt> format_to_n(OutputIt out, size_t n,
                                                 const S& format_str,
                                                 const Args&... args) {
-  internal::check_format_string<Args...>(format_str);
+  detail::check_format_string<Args...>(format_str);
   using context = format_to_n_context<OutputIt, char_t<S>>;
   return vformat_to_n(out, n, to_string_view(format_str),
                       make_format_args<context>(args...));
 }
 
-template <typename Char>
-inline std::basic_string<Char> internal::vformat(
+template <typename Char, enable_if_t<(!std::is_same<Char, char>::value), int>>
+std::basic_string<Char> detail::vformat(
     basic_string_view<Char> format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buffer;
-  internal::vformat_to(buffer, format_str, args);
+  detail::vformat_to(buffer, format_str, args);
   return to_string(buffer);
 }
 
@@ -3483,15 +3605,15 @@ inline std::basic_string<Char> internal::vformat(
   ``format(format_str, args...)``.
  */
 template <typename... Args>
-inline std::size_t formatted_size(string_view format_str, const Args&... args) {
-  return format_to(internal::counting_iterator(), format_str, args...).count();
+inline size_t formatted_size(string_view format_str, const Args&... args) {
+  return format_to(detail::counting_iterator(), format_str, args...).count();
 }
 
 template <typename Char, FMT_ENABLE_IF(std::is_same<Char, wchar_t>::value)>
 void vprint(std::FILE* f, basic_string_view<Char> format_str,
             wformat_args args) {
   wmemory_buffer buffer;
-  internal::vformat_to(buffer, format_str, args);
+  detail::vformat_to(buffer, format_str, args);
   buffer.push_back(L'\0');
   if (std::fputws(buffer.data(), f) == -1)
     FMT_THROW(system_error(errno, "cannot write to file"));
@@ -3503,18 +3625,15 @@ void vprint(basic_string_view<Char> format_str, wformat_args args) {
 }
 
 #if FMT_USE_USER_DEFINED_LITERALS
-namespace internal {
+namespace detail {
 
 #  if FMT_USE_UDL_TEMPLATE
 template <typename Char, Char... CHARS> class udl_formatter {
  public:
   template <typename... Args>
   std::basic_string<Char> operator()(Args&&... args) const {
-    FMT_CONSTEXPR_DECL Char s[] = {CHARS..., '\0'};
-    FMT_CONSTEXPR_DECL bool invalid_format =
-        do_check_format_string<Char, error_handler, remove_cvref_t<Args>...>(
-            basic_string_view<Char>(s, sizeof...(CHARS)));
-    (void)invalid_format;
+    static FMT_CONSTEXPR_DECL Char s[] = {CHARS..., '\0'};
+    check_format_string<remove_cvref_t<Args>...>(FMT_STRING(s));
     return format(s, std::forward<Args>(args)...);
   }
 };
@@ -3530,39 +3649,23 @@ template <typename Char> struct udl_formatter {
 #  endif  // FMT_USE_UDL_TEMPLATE
 
 template <typename Char> struct udl_arg {
-  basic_string_view<Char> str;
+  const Char* str;
 
-  template <typename T> named_arg<T, Char> operator=(T&& value) const {
+  template <typename T> named_arg<Char, T> operator=(T&& value) const {
     return {str, std::forward<T>(value)};
   }
 };
-
-// Converts string literals to basic_string_view.
-template <typename Char, size_t N>
-FMT_CONSTEXPR basic_string_view<Char> compile_string_to_view(
-    const Char (&s)[N]) {
-  // Remove trailing null character if needed. Won't be present if this is used
-  // with raw character array (i.e. not defined as a string).
-  return {s,
-          N - ((std::char_traits<Char>::to_int_type(s[N - 1]) == 0) ? 1 : 0)};
-}
-
-// Converts string_view to basic_string_view.
-template <typename Char>
-FMT_CONSTEXPR basic_string_view<Char> compile_string_to_view(
-    const std_string_view<Char>& s) {
-  return {s.data(), s.size()};
-}
-}  // namespace internal
+}  // namespace detail
 
 inline namespace literals {
 #  if FMT_USE_UDL_TEMPLATE
 #    pragma GCC diagnostic push
+#    pragma GCC diagnostic ignored "-Wpedantic"
 #    if FMT_CLANG_VERSION
 #      pragma GCC diagnostic ignored "-Wgnu-string-literal-operator-template"
 #    endif
 template <typename Char, Char... CHARS>
-FMT_CONSTEXPR internal::udl_formatter<Char, CHARS...> operator""_format() {
+FMT_CONSTEXPR detail::udl_formatter<Char, CHARS...> operator""_format() {
   return {};
 }
 #    pragma GCC diagnostic pop
@@ -3577,12 +3680,12 @@ FMT_CONSTEXPR internal::udl_formatter<Char, CHARS...> operator""_format() {
     std::string message = "The answer is {}"_format(42);
   \endrst
  */
-FMT_CONSTEXPR internal::udl_formatter<char> operator"" _format(const char* s,
-                                                               std::size_t n) {
+FMT_CONSTEXPR detail::udl_formatter<char> operator"" _format(const char* s,
+                                                             size_t n) {
   return {{s, n}};
 }
-FMT_CONSTEXPR internal::udl_formatter<wchar_t> operator"" _format(
-    const wchar_t* s, std::size_t n) {
+FMT_CONSTEXPR detail::udl_formatter<wchar_t> operator"" _format(
+    const wchar_t* s, size_t n) {
   return {{s, n}};
 }
 #  endif  // FMT_USE_UDL_TEMPLATE
@@ -3597,47 +3700,16 @@ FMT_CONSTEXPR internal::udl_formatter<wchar_t> operator"" _format(
     fmt::print("Elapsed time: {s:.2f} seconds", "s"_a=1.23);
   \endrst
  */
-FMT_CONSTEXPR internal::udl_arg<char> operator"" _a(const char* s,
-                                                    std::size_t n) {
-  return {{s, n}};
+FMT_CONSTEXPR detail::udl_arg<char> operator"" _a(const char* s, size_t) {
+  return {s};
 }
-FMT_CONSTEXPR internal::udl_arg<wchar_t> operator"" _a(const wchar_t* s,
-                                                       std::size_t n) {
-  return {{s, n}};
+FMT_CONSTEXPR detail::udl_arg<wchar_t> operator"" _a(const wchar_t* s, size_t) {
+  return {s};
 }
 }  // namespace literals
 #endif  // FMT_USE_USER_DEFINED_LITERALS
 FMT_END_NAMESPACE
 
-#define FMT_STRING_IMPL(s, ...)                                     \
-  [] {                                                              \
-    /* Use a macro-like name to avoid shadowing warnings. */        \
-    struct FMT_COMPILE_STRING : fmt::compile_string {               \
-      using char_type = fmt::remove_cvref_t<decltype(s[0])>;        \
-      FMT_MAYBE_UNUSED __VA_ARGS__ FMT_CONSTEXPR                    \
-      operator fmt::basic_string_view<char_type>() const {          \
-        return fmt::internal::compile_string_to_view<char_type>(s); \
-      }                                                             \
-    };                                                              \
-    return FMT_COMPILE_STRING();                                    \
-  }()
-
-/**
-  \rst
-  Constructs a compile-time format string from a string literal *s*.
-
-  **Example**::
-
-    // A compile-time error because 'd' is an invalid specifier for strings.
-    std::string s = format(FMT_STRING("{:d}"), "foo");
-  \endrst
- */
-#define FMT_STRING(s) FMT_STRING_IMPL(s, )
-
-#if defined(FMT_STRING_ALIAS) && FMT_STRING_ALIAS
-#  define fmt(s) FMT_STRING_IMPL(s, [[deprecated]])
-#endif
-
 #ifdef FMT_HEADER_ONLY
 #  define FMT_FUNC inline
 #  include "format-inl.h"
diff --git a/src/fmt/locale.h b/src/fmt/locale.h
index 70bc1935ef..988d15cdf8 100644
--- a/src/fmt/locale.h
+++ b/src/fmt/locale.h
@@ -14,15 +14,15 @@
 
 FMT_BEGIN_NAMESPACE
 
-namespace internal {
+namespace detail {
 template <typename Char>
 typename buffer_context<Char>::iterator vformat_to(
     const std::locale& loc, buffer<Char>& buf,
     basic_string_view<Char> format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
-  using range = buffer_range<Char>;
-  return vformat_to<arg_formatter<range>>(buf, to_string_view(format_str), args,
-                                          internal::locale_ref(loc));
+  using af = arg_formatter<typename buffer_context<Char>::iterator, Char>;
+  return vformat_to<af>(std::back_inserter(buf), to_string_view(format_str),
+                        args, detail::locale_ref(loc));
 }
 
 template <typename Char>
@@ -30,43 +30,43 @@ std::basic_string<Char> vformat(
     const std::locale& loc, basic_string_view<Char> format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buffer;
-  internal::vformat_to(loc, buffer, format_str, args);
+  detail::vformat_to(loc, buffer, format_str, args);
   return fmt::to_string(buffer);
 }
-}  // namespace internal
+}  // namespace detail
 
 template <typename S, typename Char = char_t<S>>
 inline std::basic_string<Char> vformat(
     const std::locale& loc, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
-  return internal::vformat(loc, to_string_view(format_str), args);
+  return detail::vformat(loc, to_string_view(format_str), args);
 }
 
 template <typename S, typename... Args, typename Char = char_t<S>>
 inline std::basic_string<Char> format(const std::locale& loc,
                                       const S& format_str, Args&&... args) {
-  return internal::vformat(
+  return detail::vformat(
       loc, to_string_view(format_str),
-      internal::make_args_checked<Args...>(format_str, args...));
+      detail::make_args_checked<Args...>(format_str, args...));
 }
 
 template <typename S, typename OutputIt, typename... Args,
           typename Char = enable_if_t<
-              internal::is_output_iterator<OutputIt>::value, char_t<S>>>
+              detail::is_output_iterator<OutputIt>::value, char_t<S>>>
 inline OutputIt vformat_to(
     OutputIt out, const std::locale& loc, const S& format_str,
     format_args_t<type_identity_t<OutputIt>, Char> args) {
-  using range = internal::output_range<OutputIt, Char>;
-  return vformat_to<arg_formatter<range>>(
-      range(out), to_string_view(format_str), args, internal::locale_ref(loc));
+  using af = detail::arg_formatter<OutputIt, Char>;
+  return vformat_to<af>(out, to_string_view(format_str), args,
+                        detail::locale_ref(loc));
 }
 
 template <typename OutputIt, typename S, typename... Args,
-          FMT_ENABLE_IF(internal::is_output_iterator<OutputIt>::value&&
-                            internal::is_string<S>::value)>
+          FMT_ENABLE_IF(detail::is_output_iterator<OutputIt>::value&&
+                            detail::is_string<S>::value)>
 inline OutputIt format_to(OutputIt out, const std::locale& loc,
                           const S& format_str, Args&&... args) {
-  internal::check_format_string<Args...>(format_str);
+  detail::check_format_string<Args...>(format_str);
   using context = format_context_t<OutputIt, char_t<S>>;
   format_arg_store<context, Args...> as{args...};
   return vformat_to(out, loc, to_string_view(format_str),
diff --git a/src/fmt/os.h b/src/fmt/os.h
index a1a0d03b63..a9517ef800 100644
--- a/src/fmt/os.h
+++ b/src/fmt/os.h
@@ -50,7 +50,7 @@
 #ifdef FMT_SYSTEM
 #  define FMT_POSIX_CALL(call) FMT_SYSTEM(call)
 #else
-#  define FMT_SYSTEM(call) call
+#  define FMT_SYSTEM(call) ::call
 #  ifdef _WIN32
 // Fix warnings about deprecated symbols.
 #    define FMT_POSIX_CALL(call) ::_##call
@@ -133,7 +133,7 @@ class error_code {
 };
 
 #ifdef _WIN32
-namespace internal {
+namespace detail {
 // A converter from UTF-16 to UTF-8.
 // It is only provided for Windows since other systems support UTF-8 natively.
 class utf16_to_utf8 {
@@ -156,7 +156,7 @@ class utf16_to_utf8 {
 
 FMT_API void format_windows_error(buffer<char>& out, int error_code,
                                   string_view message) FMT_NOEXCEPT;
-}  // namespace internal
+}  // namespace detail
 
 /** A Windows error. */
 class windows_error : public system_error {
@@ -277,7 +277,8 @@ class file {
   enum {
     RDONLY = FMT_POSIX(O_RDONLY),  // Open for reading only.
     WRONLY = FMT_POSIX(O_WRONLY),  // Open for writing only.
-    RDWR = FMT_POSIX(O_RDWR)       // Open for reading and writing.
+    RDWR = FMT_POSIX(O_RDWR),      // Open for reading and writing.
+    CREATE = FMT_POSIX(O_CREAT)    // Create if the file doesn't exist.
   };
 
   // Constructs a file object which doesn't represent any file.
@@ -313,10 +314,10 @@ class file {
   FMT_API long long size() const;
 
   // Attempts to read count bytes from the file into the specified buffer.
-  FMT_API std::size_t read(void* buffer, std::size_t count);
+  FMT_API size_t read(void* buffer, size_t count);
 
   // Attempts to write count bytes from the specified buffer to the file.
-  FMT_API std::size_t write(const void* buffer, std::size_t count);
+  FMT_API size_t write(const void* buffer, size_t count);
 
   // Duplicates a file descriptor with the dup function and returns
   // the duplicate as a file object.
@@ -341,6 +342,63 @@ class file {
 
 // Returns the memory page size.
 long getpagesize();
+
+class direct_buffered_file;
+
+template <typename S, typename... Args>
+void print(direct_buffered_file& f, const S& format_str,
+           const Args&... args);
+
+// A buffered file with a direct buffer access and no synchronization.
+class direct_buffered_file {
+ private:
+  file file_;
+
+  enum { buffer_size = 4096 };
+  char buffer_[buffer_size];
+  int pos_;
+
+  void flush() {
+    if (pos_ == 0) return;
+    file_.write(buffer_, pos_);
+    pos_ = 0;
+  }
+
+  int free_capacity() const { return buffer_size - pos_; }
+
+ public:
+  direct_buffered_file(cstring_view path, int oflag)
+    : file_(path, oflag), pos_(0) {}
+
+  ~direct_buffered_file() {
+    flush();
+  }
+
+  void close() {
+    flush();
+    file_.close();
+  }
+
+  template <typename S, typename... Args>
+  friend void print(direct_buffered_file& f, const S& format_str,
+                    const Args&... args) {
+    // We could avoid double buffering.
+    auto buf = fmt::memory_buffer();
+    fmt::format_to(std::back_inserter(buf), format_str, args...);
+    auto remaining_pos = 0;
+    auto remaining_size = buf.size();
+    while (remaining_size > detail::to_unsigned(f.free_capacity())) {
+      auto size = f.free_capacity();
+      memcpy(f.buffer_ + f.pos_, buf.data() + remaining_pos, size);
+      f.pos_ += size;
+      f.flush();
+      remaining_pos += size;
+      remaining_size -= size;
+    }
+    memcpy(f.buffer_ + f.pos_, buf.data() + remaining_pos, remaining_size);
+    f.pos_ += static_cast<int>(remaining_size);
+  }
+};
 #endif  // FMT_USE_FCNTL
 
 #ifdef FMT_LOCALE
diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h
index 4526f52383..c16107f79b 100644
--- a/src/fmt/ostream.h
+++ b/src/fmt/ostream.h
@@ -14,10 +14,10 @@
 
 FMT_BEGIN_NAMESPACE
 
-template <typename CHar> class basic_printf_parse_context;
+template <typename Char> class basic_printf_parse_context;
 template <typename OutputIt, typename Char> class basic_printf_context;
 
-namespace internal {
+namespace detail {
 
 template <class Char> class formatbuf : public std::basic_streambuf<Char> {
  private:
@@ -80,7 +80,7 @@ template <typename T, typename Char> class is_streamable {
 
 // Write the content of buf to os.
 template <typename Char>
-void write(std::basic_ostream<Char>& os, buffer<Char>& buf) {
+void write_buffer(std::basic_ostream<Char>& os, buffer<Char>& buf) {
   const Char* buf_data = buf.data();
   using unsigned_streamsize = std::make_unsigned<std::streamsize>::type;
   unsigned_streamsize size = buf.size();
@@ -101,8 +101,8 @@ void format_value(buffer<Char>& buf, const T& value,
 #if !defined(FMT_STATIC_THOUSANDS_SEPARATOR)
   if (loc) output.imbue(loc.get<std::locale>());
 #endif
-  output.exceptions(std::ios_base::failbit | std::ios_base::badbit);
   output << value;
+  output.exceptions(std::ios_base::failbit | std::ios_base::badbit);
   buf.resize(buf.size());
 }
 
@@ -110,7 +110,8 @@ void format_value(buffer<Char>& buf, const T& value,
 template <typename T, typename Char>
 struct fallback_formatter<T, Char, enable_if_t<is_streamable<T, Char>::value>>
     : private formatter<basic_string_view<Char>, Char> {
-  auto parse(basic_format_parse_context<Char>& ctx) -> decltype(ctx.begin()) {
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
     return formatter<basic_string_view<Char>, Char>::parse(ctx);
   }
   template <typename ParseCtx,
@@ -136,14 +137,14 @@ struct fallback_formatter<T, Char, enable_if_t<is_streamable<T, Char>::value>>
     return std::copy(buffer.begin(), buffer.end(), ctx.out());
   }
 };
-}  // namespace internal
+}  // namespace detail
 
 template <typename Char>
 void vprint(std::basic_ostream<Char>& os, basic_string_view<Char> format_str,
             basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buffer;
-  internal::vformat_to(buffer, format_str, args);
-  internal::write(os, buffer);
+  detail::vformat_to(buffer, format_str, args);
+  detail::write_buffer(os, buffer);
 }
 
 /**
@@ -156,10 +157,10 @@ void vprint(std::basic_ostream<Char>& os, basic_string_view<Char> format_str,
   \endrst
  */
 template <typename S, typename... Args,
-          typename Char = enable_if_t<internal::is_string<S>::value, char_t<S>>>
+          typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
 void print(std::basic_ostream<Char>& os, const S& format_str, Args&&... args) {
   vprint(os, to_string_view(format_str),
-         internal::make_args_checked<Args...>(format_str, args...));
+         detail::make_args_checked<Args...>(format_str, args...));
 }
 FMT_END_NAMESPACE
 
diff --git a/src/fmt/printf.h b/src/fmt/printf.h
index 5e0c4810ab..d4440ed168 100644
--- a/src/fmt/printf.h
+++ b/src/fmt/printf.h
@@ -14,7 +14,7 @@
 #include "ostream.h"
 
 FMT_BEGIN_NAMESPACE
-namespace internal {
+namespace detail {
 
 // Checks if a value fits in int - used to avoid warnings about comparing
 // signed and unsigned integers.
@@ -90,11 +90,11 @@ template <typename T, typename Context> class arg_converter {
     if (const_check(sizeof(target_type) <= sizeof(int))) {
       // Extra casts are used to silence warnings.
       if (is_signed) {
-        arg_ = internal::make_arg<Context>(
+        arg_ = detail::make_arg<Context>(
             static_cast<int>(static_cast<target_type>(value)));
       } else {
         using unsigned_type = typename make_unsigned_or_bool<target_type>::type;
-        arg_ = internal::make_arg<Context>(
+        arg_ = detail::make_arg<Context>(
             static_cast<unsigned>(static_cast<unsigned_type>(value)));
       }
     } else {
@@ -102,9 +102,9 @@ template <typename T, typename Context> class arg_converter {
         // glibc's printf doesn't sign extend arguments of smaller types:
         //   std::printf("%lld", -42);  // prints "4294967254"
         // but we don't have to do the same because it's a UB.
-        arg_ = internal::make_arg<Context>(static_cast<long long>(value));
+        arg_ = detail::make_arg<Context>(static_cast<long long>(value));
       } else {
-        arg_ = internal::make_arg<Context>(
+        arg_ = detail::make_arg<Context>(
             static_cast<typename make_unsigned_or_bool<U>::type>(value));
       }
     }
@@ -133,7 +133,7 @@ template <typename Context> class char_converter {
 
   template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
   void operator()(T value) {
-    arg_ = internal::make_arg<Context>(
+    arg_ = detail::make_arg<Context>(
         static_cast<typename Context::char_type>(value));
   }
 
@@ -141,6 +141,13 @@ template <typename Context> class char_converter {
   void operator()(T) {}  // No conversion needed for non-integral types.
 };
 
+// An argument visitor that return a pointer to a C string if argument is a
+// string or null otherwise.
+template <typename Char> struct get_cstring {
+  template <typename T> const Char* operator()(T) { return nullptr; }
+  const Char* operator()(const Char* s) { return s; }
+};
+
 // Checks if an argument is a valid printf width specifier and sets
 // left alignment if it is negative.
 template <typename Char> class printf_width_handler {
@@ -155,7 +162,7 @@ template <typename Char> class printf_width_handler {
   template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
   unsigned operator()(T value) {
     auto width = static_cast<uint32_or_64_or_128_t<T>>(value);
-    if (internal::is_negative(value)) {
+    if (detail::is_negative(value)) {
       specs_.align = align::left;
       width = 0 - width;
     }
@@ -172,22 +179,20 @@ template <typename Char> class printf_width_handler {
 };
 
 template <typename Char, typename Context>
-void printf(buffer<Char>& buf, basic_string_view<Char> format,
-            basic_format_args<Context> args) {
+void vprintf(buffer<Char>& buf, basic_string_view<Char> format,
+             basic_format_args<Context> args) {
   Context(std::back_inserter(buf), format, args).format();
 }
+}  // namespace detail
 
-template <typename OutputIt, typename Char, typename Context>
-internal::truncating_iterator<OutputIt> printf(
-    internal::truncating_iterator<OutputIt> it, basic_string_view<Char> format,
-    basic_format_args<Context> args) {
-  return Context(it, format, args).format();
+// For printing into memory_buffer.
+template <typename Char, typename Context>
+FMT_DEPRECATED void printf(detail::buffer<Char>& buf,
+                           basic_string_view<Char> format,
+                           basic_format_args<Context> args) {
+  return detail::vprintf(buf, format, args);
 }
-}  // namespace internal
-
-using internal::printf;  // For printing into memory_buffer.
-
-template <typename Range> class printf_arg_formatter;
+using detail::vprintf;
 
 template <typename Char>
 class basic_printf_parse_context : public basic_format_parse_context<Char> {
@@ -200,15 +205,15 @@ template <typename OutputIt, typename Char> class basic_printf_context;
   The ``printf`` argument formatter.
   \endrst
  */
-template <typename Range>
-class printf_arg_formatter : public internal::arg_formatter_base<Range> {
+template <typename OutputIt, typename Char>
+class printf_arg_formatter : public detail::arg_formatter_base<OutputIt, Char> {
  public:
-  using iterator = typename Range::iterator;
+  using iterator = OutputIt;
 
  private:
-  using char_type = typename Range::value_type;
-  using base = internal::arg_formatter_base<Range>;
-  using context_type = basic_printf_context<iterator, char_type>;
+  using char_type = Char;
+  using base = detail::arg_formatter_base<OutputIt, Char>;
+  using context_type = basic_printf_context<OutputIt, Char>;
 
   context_type& context_;
 
@@ -233,9 +238,9 @@ class printf_arg_formatter : public internal::arg_formatter_base<Range> {
     \endrst
    */
   printf_arg_formatter(iterator iter, format_specs& specs, context_type& ctx)
-      : base(Range(iter), &specs, internal::locale_ref()), context_(ctx) {}
+      : base(iter, &specs, detail::locale_ref()), context_(ctx) {}
 
-  template <typename T, FMT_ENABLE_IF(fmt::internal::is_integral<T>::value)>
+  template <typename T, FMT_ENABLE_IF(fmt::detail::is_integral<T>::value)>
   iterator operator()(T value) {
     // MSVC2013 fails to compile separate overloads for bool and char_type so
     // use std::is_same instead.
@@ -250,7 +255,11 @@ class printf_arg_formatter : public internal::arg_formatter_base<Range> {
         return (*this)(static_cast<int>(value));
       fmt_specs.sign = sign::none;
       fmt_specs.alt = false;
-      fmt_specs.align = align::right;
+      fmt_specs.fill[0] = ' ';  // Ignore '0' flag for char types.
+      // align::numeric needs to be overwritten here since the '0' flag is
+      // ignored for non-numeric types
+      if (fmt_specs.align == align::none || fmt_specs.align == align::numeric)
+        fmt_specs.align = align::right;
       return base::operator()(value);
     } else {
       return base::operator()(value);
@@ -316,12 +325,14 @@ template <typename T> struct printf_formatter {
 
   template <typename FormatContext>
   auto format(const T& value, FormatContext& ctx) -> decltype(ctx.out()) {
-    internal::format_value(internal::get_container(ctx.out()), value);
+    detail::format_value(detail::get_container(ctx.out()), value);
     return ctx.out();
   }
 };
 
-/** This template formats data and writes the output to a writer. */
+/**
+ This template formats data and writes the output through an output iterator.
+ */
 template <typename OutputIt, typename Char> class basic_printf_context {
  public:
   /** The character type for the output. */
@@ -351,9 +362,8 @@ template <typename OutputIt, typename Char> class basic_printf_context {
  public:
   /**
    \rst
-   Constructs a ``printf_context`` object. References to the arguments and
-   the writer are stored in the context object so make sure they have
-   appropriate lifetimes.
+   Constructs a ``printf_context`` object. References to the arguments are
+   stored in the context object so make sure they have appropriate lifetimes.
    \endrst
    */
   basic_printf_context(OutputIt out, basic_string_view<char_type> format_str,
@@ -363,7 +373,7 @@ template <typename OutputIt, typename Char> class basic_printf_context {
   OutputIt out() { return out_; }
   void advance_to(OutputIt it) { out_ = it; }
 
-  internal::locale_ref locale() { return {}; }
+  detail::locale_ref locale() { return {}; }
 
   format_arg arg(int id) const { return args_.get(id); }
 
@@ -374,7 +384,7 @@ template <typename OutputIt, typename Char> class basic_printf_context {
   }
 
   /** Formats stored arguments and writes the output to the range. */
-  template <typename ArgFormatter = printf_arg_formatter<buffer_range<Char>>>
+  template <typename ArgFormatter = printf_arg_formatter<OutputIt, Char>>
   OutputIt format();
 };
 
@@ -394,7 +404,9 @@ void basic_printf_context<OutputIt, Char>::parse_flags(format_specs& specs,
       specs.fill[0] = '0';
       break;
     case ' ':
-      specs.sign = sign::space;
+      if (specs.sign != sign::plus) {
+        specs.sign = sign::space;
+      }
       break;
     case '#':
       specs.alt = true;
@@ -412,7 +424,7 @@ basic_printf_context<OutputIt, Char>::get_arg(int arg_index) {
     arg_index = parse_ctx_.next_arg_id();
   else
     parse_ctx_.check_arg_id(--arg_index);
-  return internal::get_arg(*this, arg_index);
+  return detail::get_arg(*this, arg_index);
 }
 
 template <typename OutputIt, typename Char>
@@ -424,7 +436,7 @@ int basic_printf_context<OutputIt, Char>::parse_header(const Char*& it,
   if (c >= '0' && c <= '9') {
     // Parse an argument index (if followed by '$') or a width possibly
     // preceded with '0' flag(s).
-    internal::error_handler eh;
+    detail::error_handler eh;
     int value = parse_nonnegative_int(it, end, eh);
     if (it != end && *it == '$') {  // value is an argument index
       ++it;
@@ -443,12 +455,12 @@ int basic_printf_context<OutputIt, Char>::parse_header(const Char*& it,
   // Parse width.
   if (it != end) {
     if (*it >= '0' && *it <= '9') {
-      internal::error_handler eh;
+      detail::error_handler eh;
       specs.width = parse_nonnegative_int(it, end, eh);
     } else if (*it == '*') {
       ++it;
       specs.width = static_cast<int>(visit_format_arg(
-          internal::printf_width_handler<char_type>(specs), get_arg()));
+          detail::printf_width_handler<char_type>(specs), get_arg()));
     }
   }
   return arg_index;
@@ -476,38 +488,52 @@ OutputIt basic_printf_context<OutputIt, Char>::format() {
 
     // Parse argument index, flags and width.
     int arg_index = parse_header(it, end, specs);
-    if (arg_index == 0) on_error("argument index out of range");
+    if (arg_index == 0) on_error("argument not found");
 
     // Parse precision.
     if (it != end && *it == '.') {
       ++it;
       c = it != end ? *it : 0;
       if ('0' <= c && c <= '9') {
-        internal::error_handler eh;
+        detail::error_handler eh;
         specs.precision = parse_nonnegative_int(it, end, eh);
       } else if (c == '*') {
         ++it;
         specs.precision = static_cast<int>(
-            visit_format_arg(internal::printf_precision_handler(), get_arg()));
+            visit_format_arg(detail::printf_precision_handler(), get_arg()));
       } else {
         specs.precision = 0;
       }
     }
 
     format_arg arg = get_arg(arg_index);
-    if (specs.alt && visit_format_arg(internal::is_zero_int(), arg))
+    // For d, i, o, u, x, and X conversion specifiers, if a precision is
+    // specified, the '0' flag is ignored
+    if (specs.precision >= 0 && arg.is_integral())
+      specs.fill[0] =
+          ' ';  // Ignore '0' flag for non-numeric types or if '-' present.
+    if (specs.precision >= 0 && arg.type() == detail::type::cstring_type) {
+      auto str = visit_format_arg(detail::get_cstring<Char>(), arg);
+      auto str_end = str + specs.precision;
+      auto nul = std::find(str, str_end, Char());
+      arg = detail::make_arg<basic_printf_context>(basic_string_view<Char>(
+          str,
+          detail::to_unsigned(nul != str_end ? nul - str : specs.precision)));
+    }
+    if (specs.alt && visit_format_arg(detail::is_zero_int(), arg))
       specs.alt = false;
     if (specs.fill[0] == '0') {
-      if (arg.is_arithmetic())
+      if (arg.is_arithmetic() && specs.align != align::left)
         specs.align = align::numeric;
       else
-        specs.fill[0] = ' ';  // Ignore '0' flag for non-numeric types.
+        specs.fill[0] = ' ';  // Ignore '0' flag for non-numeric types or if '-'
+                              // flag is also present.
     }
 
     // Parse length and convert the argument to the required type.
     c = it != end ? *it++ : 0;
     char_type t = it != end ? *it : 0;
-    using internal::convert_arg;
+    using detail::convert_arg;
     switch (c) {
     case 'h':
       if (t == 'h') {
@@ -531,7 +557,7 @@ OutputIt basic_printf_context<OutputIt, Char>::format() {
       convert_arg<intmax_t>(arg, t);
       break;
     case 'z':
-      convert_arg<std::size_t>(arg, t);
+      convert_arg<size_t>(arg, t);
       break;
     case 't':
       convert_arg<std::ptrdiff_t>(arg, t);
@@ -556,7 +582,7 @@ OutputIt basic_printf_context<OutputIt, Char>::format() {
         specs.type = 'd';
         break;
       case 'c':
-        visit_format_arg(internal::char_converter<basic_printf_context>(arg),
+        visit_format_arg(detail::char_converter<basic_printf_context>(arg),
                          arg);
         break;
       }
@@ -565,15 +591,14 @@ OutputIt basic_printf_context<OutputIt, Char>::format() {
     start = it;
 
     // Format argument.
-    visit_format_arg(ArgFormatter(out, specs, *this), arg);
+    out = visit_format_arg(ArgFormatter(out, specs, *this), arg);
   }
   return std::copy(start, it, out);
 }
 
 template <typename Char>
 using basic_printf_context_t =
-    basic_printf_context<std::back_insert_iterator<internal::buffer<Char>>,
-                         Char>;
+    basic_printf_context<std::back_insert_iterator<detail::buffer<Char>>, Char>;
 
 using printf_context = basic_printf_context_t<char>;
 using wprintf_context = basic_printf_context_t<wchar_t>;
@@ -610,7 +635,7 @@ inline std::basic_string<Char> vsprintf(
     const S& format,
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buffer;
-  printf(buffer, to_string_view(format), args);
+  vprintf(buffer, to_string_view(format), args);
   return to_string(buffer);
 }
 
@@ -624,7 +649,7 @@ inline std::basic_string<Char> vsprintf(
   \endrst
 */
 template <typename S, typename... Args,
-          typename Char = enable_if_t<internal::is_string<S>::value, char_t<S>>>
+          typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
 inline std::basic_string<Char> sprintf(const S& format, const Args&... args) {
   using context = basic_printf_context_t<Char>;
   return vsprintf(to_string_view(format), make_format_args<context>(args...));
@@ -635,8 +660,8 @@ inline int vfprintf(
     std::FILE* f, const S& format,
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buffer;
-  printf(buffer, to_string_view(format), args);
-  std::size_t size = buffer.size();
+  vprintf(buffer, to_string_view(format), args);
+  size_t size = buffer.size();
   return std::fwrite(buffer.data(), sizeof(Char), size, f) < size
              ? -1
              : static_cast<int>(size);
@@ -652,7 +677,7 @@ inline int vfprintf(
   \endrst
  */
 template <typename S, typename... Args,
-          typename Char = enable_if_t<internal::is_string<S>::value, char_t<S>>>
+          typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
 inline int fprintf(std::FILE* f, const S& format, const Args&... args) {
   using context = basic_printf_context_t<Char>;
   return vfprintf(f, to_string_view(format),
@@ -676,7 +701,7 @@ inline int vprintf(
   \endrst
  */
 template <typename S, typename... Args,
-          FMT_ENABLE_IF(internal::is_string<S>::value)>
+          FMT_ENABLE_IF(detail::is_string<S>::value)>
 inline int printf(const S& format_str, const Args&... args) {
   using context = basic_printf_context_t<char_t<S>>;
   return vprintf(to_string_view(format_str),
@@ -688,8 +713,8 @@ inline int vfprintf(
     std::basic_ostream<Char>& os, const S& format,
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buffer;
-  printf(buffer, to_string_view(format), args);
-  internal::write(os, buffer);
+  vprintf(buffer, to_string_view(format), args);
+  detail::write_buffer(os, buffer);
   return static_cast<int>(buffer.size());
 }
 
@@ -698,7 +723,7 @@ template <typename ArgFormatter, typename Char,
           typename Context =
               basic_printf_context<typename ArgFormatter::iterator, Char>>
 typename ArgFormatter::iterator vprintf(
-    internal::buffer<Char>& out, basic_string_view<Char> format_str,
+    detail::buffer<Char>& out, basic_string_view<Char> format_str,
     basic_format_args<type_identity_t<Context>> args) {
   typename ArgFormatter::iterator iter(out);
   Context(iter, format_str, args).template format<ArgFormatter>();
diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h
index f8f9adb715..c48f1727d5 100644
--- a/src/fmt/ranges.h
+++ b/src/fmt/ranges.h
@@ -33,7 +33,7 @@ template <typename Char> struct formatting_base {
 
 template <typename Char, typename Enable = void>
 struct formatting_range : formatting_base<Char> {
-  static FMT_CONSTEXPR_DECL const std::size_t range_length_limit =
+  static FMT_CONSTEXPR_DECL const size_t range_length_limit =
       FMT_RANGE_OUTPUT_LENGTH_LIMIT;  // output only up to N items from the
                                       // range.
   Char prefix;
@@ -54,7 +54,7 @@ struct formatting_tuple : formatting_base<Char> {
   static FMT_CONSTEXPR_DECL const bool add_prepostfix_space = false;
 };
 
-namespace internal {
+namespace detail {
 
 template <typename RangeT, typename OutputIterator>
 OutputIterator copy(const RangeT& range, OutputIterator out) {
@@ -118,26 +118,24 @@ template <typename T> class is_tuple_like_ {
 #if defined(__cpp_lib_integer_sequence) || FMT_MSC_VER >= 1900
 template <typename T, T... N>
 using integer_sequence = std::integer_sequence<T, N...>;
-template <std::size_t... N> using index_sequence = std::index_sequence<N...>;
-template <std::size_t N>
-using make_index_sequence = std::make_index_sequence<N>;
+template <size_t... N> using index_sequence = std::index_sequence<N...>;
+template <size_t N> using make_index_sequence = std::make_index_sequence<N>;
 #else
 template <typename T, T... N> struct integer_sequence {
   using value_type = T;
 
-  static FMT_CONSTEXPR std::size_t size() { return sizeof...(N); }
+  static FMT_CONSTEXPR size_t size() { return sizeof...(N); }
 };
 
-template <std::size_t... N>
-using index_sequence = integer_sequence<std::size_t, N...>;
+template <size_t... N> using index_sequence = integer_sequence<size_t, N...>;
 
-template <typename T, std::size_t N, T... Ns>
+template <typename T, size_t N, T... Ns>
 struct make_integer_sequence : make_integer_sequence<T, N - 1, N - 1, Ns...> {};
 template <typename T, T... Ns>
 struct make_integer_sequence<T, 0, Ns...> : integer_sequence<T, Ns...> {};
 
-template <std::size_t N>
-using make_index_sequence = make_integer_sequence<std::size_t, N>;
+template <size_t N>
+using make_index_sequence = make_integer_sequence<size_t, N>;
 #endif
 
 template <class Tuple, class F, size_t... Is>
@@ -185,11 +183,11 @@ FMT_CONSTEXPR const wchar_t* format_str_quoted(bool add_space, const wchar_t) {
   return add_space ? L" '{}'" : L"'{}'";
 }
 
-}  // namespace internal
+}  // namespace detail
 
 template <typename T> struct is_tuple_like {
   static FMT_CONSTEXPR_DECL const bool value =
-      internal::is_tuple_like_<T>::value && !internal::is_range_<T>::value;
+      detail::is_tuple_like_<T>::value && !detail::is_range_<T>::value;
 };
 
 template <typename TupleT, typename Char>
@@ -202,17 +200,17 @@ struct formatter<TupleT, Char, enable_if_t<fmt::is_tuple_like<TupleT>::value>> {
         if (formatting.add_prepostfix_space) {
           *out++ = ' ';
         }
-        out = internal::copy(formatting.delimiter, out);
+        out = detail::copy(formatting.delimiter, out);
       }
       out = format_to(out,
-                      internal::format_str_quoted(
+                      detail::format_str_quoted(
                           (formatting.add_delimiter_spaces && i > 0), v),
                       v);
       ++i;
     }
 
     formatting_tuple<Char>& formatting;
-    std::size_t& i;
+    size_t& i;
     typename std::add_lvalue_reference<decltype(
         std::declval<FormatContext>().out())>::type out;
   };
@@ -228,14 +226,14 @@ struct formatter<TupleT, Char, enable_if_t<fmt::is_tuple_like<TupleT>::value>> {
   template <typename FormatContext = format_context>
   auto format(const TupleT& values, FormatContext& ctx) -> decltype(ctx.out()) {
     auto out = ctx.out();
-    std::size_t i = 0;
-    internal::copy(formatting.prefix, out);
+    size_t i = 0;
+    detail::copy(formatting.prefix, out);
 
-    internal::for_each(values, format_each<FormatContext>{formatting, i, out});
+    detail::for_each(values, format_each<FormatContext>{formatting, i, out});
     if (formatting.add_prepostfix_space) {
       *out++ = ' ';
     }
-    internal::copy(formatting.postfix, out);
+    detail::copy(formatting.postfix, out);
 
     return ctx.out();
   }
@@ -243,10 +241,9 @@ struct formatter<TupleT, Char, enable_if_t<fmt::is_tuple_like<TupleT>::value>> {
 
 template <typename T, typename Char> struct is_range {
   static FMT_CONSTEXPR_DECL const bool value =
-      internal::is_range_<T>::value &&
-      !internal::is_like_std_string<T>::value &&
+      detail::is_range_<T>::value && !detail::is_like_std_string<T>::value &&
       !std::is_convertible<T, std::basic_string<Char>>::value &&
-      !std::is_constructible<internal::std_string_view<Char>, T>::value;
+      !std::is_constructible<detail::std_string_view<Char>, T>::value;
 };
 
 template <typename RangeT, typename Char>
@@ -262,15 +259,17 @@ struct formatter<RangeT, Char,
   template <typename FormatContext>
   typename FormatContext::iterator format(const RangeT& values,
                                           FormatContext& ctx) {
-    auto out = internal::copy(formatting.prefix, ctx.out());
-    std::size_t i = 0;
-    for (auto it = values.begin(), end = values.end(); it != end; ++it) {
+    auto out = detail::copy(formatting.prefix, ctx.out());
+    size_t i = 0;
+    auto it = values.begin();
+    auto end = values.end();
+    for (; it != end; ++it) {
       if (i > 0) {
         if (formatting.add_prepostfix_space) *out++ = ' ';
-        out = internal::copy(formatting.delimiter, out);
+        out = detail::copy(formatting.delimiter, out);
       }
       out = format_to(out,
-                      internal::format_str_quoted(
+                      detail::format_str_quoted(
                           (formatting.add_delimiter_spaces && i > 0), *it),
                       *it);
       if (++i > formatting.range_length_limit) {
@@ -279,11 +278,11 @@ struct formatter<RangeT, Char,
       }
     }
     if (formatting.add_prepostfix_space) *out++ = ' ';
-    return internal::copy(formatting.postfix, out);
+    return detail::copy(formatting.postfix, out);
   }
 };
 
-template <typename Char, typename... T> struct tuple_arg_join : internal::view {
+template <typename Char, typename... T> struct tuple_arg_join : detail::view {
   const std::tuple<T...>& tuple;
   basic_string_view<Char> sep;
 
@@ -301,14 +300,14 @@ struct formatter<tuple_arg_join<Char, T...>, Char> {
   template <typename FormatContext>
   typename FormatContext::iterator format(
       const tuple_arg_join<Char, T...>& value, FormatContext& ctx) {
-    return format(value, ctx, internal::make_index_sequence<sizeof...(T)>{});
+    return format(value, ctx, detail::make_index_sequence<sizeof...(T)>{});
   }
 
  private:
   template <typename FormatContext, size_t... N>
   typename FormatContext::iterator format(
       const tuple_arg_join<Char, T...>& value, FormatContext& ctx,
-      internal::index_sequence<N...>) {
+      detail::index_sequence<N...>) {
     return format_args(value, ctx, std::get<N>(value.tuple)...);
   }
 
@@ -371,14 +370,14 @@ FMT_CONSTEXPR tuple_arg_join<wchar_t, T...> join(const std::tuple<T...>& tuple,
   \endrst
  */
 template <typename T>
-arg_join<internal::iterator_t<const std::initializer_list<T>>, char> join(
-    std::initializer_list<T> list, string_view sep) {
+arg_join<const T*, const T*, char> join(std::initializer_list<T> list,
+                                        string_view sep) {
   return join(std::begin(list), std::end(list), sep);
 }
 
 template <typename T>
-arg_join<internal::iterator_t<const std::initializer_list<T>>, wchar_t> join(
-    std::initializer_list<T> list, wstring_view sep) {
+arg_join<const T*, const T*, wchar_t> join(std::initializer_list<T> list,
+                                           wstring_view sep) {
   return join(std::begin(list), std::end(list), sep);
 }
 
diff --git a/src/fmtlib_format.cpp b/src/fmtlib_format.cpp
index 9a9abf8d0a..a64a1f3893 100644
--- a/src/fmtlib_format.cpp
+++ b/src/fmtlib_format.cpp
@@ -8,12 +8,12 @@
 #include "fmt/format-inl.h"
 
 FMT_BEGIN_NAMESPACE
-namespace internal {
+namespace detail {
 
 template <typename T>
 int format_float(char* buf, std::size_t size, const char* format, int precision,
                  T value) {
-#ifdef FUZZING_BUILD_MODE_UNSAFE_FOR_PRODUCTION
+#ifdef FMT_FUZZ
   if (precision > 100000)
     throw std::runtime_error(
         "fuzz mode - avoid large allocation inside snprintf");
@@ -23,154 +23,47 @@ int format_float(char* buf, std::size_t size, const char* format, int precision,
   return precision < 0 ? snprintf_ptr(buf, size, format, value)
                        : snprintf_ptr(buf, size, format, precision, value);
 }
-struct sprintf_specs {
-  int precision;
-  char type;
-  bool alt : 1;
+}  // namespace detail
 
-  template <typename Char>
-  constexpr sprintf_specs(basic_format_specs<Char> specs)
-      : precision(specs.precision), type(specs.type), alt(specs.alt) {}
-
-  constexpr bool has_precision() const { return precision >= 0; }
-};
-
-// This is deprecated and is kept only to preserve ABI compatibility.
-template <typename Double>
-char* sprintf_format(Double value, internal::buffer<char>& buf,
-                     sprintf_specs specs) {
-  // Buffer capacity must be non-zero, otherwise MSVC's vsnprintf_s will fail.
-  FMT_ASSERT(buf.capacity() != 0, "empty buffer");
-
-  // Build format string.
-  enum { max_format_size = 10 };  // longest format: %#-*.*Lg
-  char format[max_format_size];
-  char* format_ptr = format;
-  *format_ptr++ = '%';
-  if (specs.alt || !specs.type) *format_ptr++ = '#';
-  if (specs.precision >= 0) {
-    *format_ptr++ = '.';
-    *format_ptr++ = '*';
-  }
-  if (std::is_same<Double, long double>::value) *format_ptr++ = 'L';
-
-  char type = specs.type;
-
-  if (type == '%')
-    type = 'f';
-  else if (type == 0 || type == 'n')
-    type = 'g';
-#if FMT_MSC_VER
-  if (type == 'F') {
-    // MSVC's printf doesn't support 'F'.
-    type = 'f';
-  }
-#endif
-  *format_ptr++ = type;
-  *format_ptr = '\0';
-
-  // Format using snprintf.
-  char* start = nullptr;
-  char* decimal_point_pos = nullptr;
-  for (;;) {
-    std::size_t buffer_size = buf.capacity();
-    start = &buf[0];
-    int result =
-        format_float(start, buffer_size, format, specs.precision, value);
-    if (result >= 0) {
-      unsigned n = internal::to_unsigned(result);
-      if (n < buf.capacity()) {
-        // Find the decimal point.
-        auto p = buf.data(), end = p + n;
-        if (*p == '+' || *p == '-') ++p;
-        if (specs.type != 'a' && specs.type != 'A') {
-          while (p < end && *p >= '0' && *p <= '9') ++p;
-          if (p < end && *p != 'e' && *p != 'E') {
-            decimal_point_pos = p;
-            if (!specs.type) {
-              // Keep only one trailing zero after the decimal point.
-              ++p;
-              if (*p == '0') ++p;
-              while (p != end && *p >= '1' && *p <= '9') ++p;
-              char* where = p;
-              while (p != end && *p == '0') ++p;
-              if (p == end || *p < '0' || *p > '9') {
-                if (p != end) std::memmove(where, p, to_unsigned(end - p));
-                n -= static_cast<unsigned>(p - where);
-              }
-            }
-          }
-        }
-        buf.resize(n);
-        break;  // The buffer is large enough - continue with formatting.
-      }
-      buf.reserve(n + 1);
-    } else {
-      // If result is negative we ask to increase the capacity by at least 1,
-      // but as std::vector, the buffer grows exponentially.
-      buf.reserve(buf.capacity() + 1);
-    }
-  }
-  return decimal_point_pos;
-}
-}  // namespace internal
-
-template FMT_API char* internal::sprintf_format(double, internal::buffer<char>&,
-                                                sprintf_specs);
-template FMT_API char* internal::sprintf_format(long double,
-                                                internal::buffer<char>&,
-                                                sprintf_specs);
-
-template struct FMT_INSTANTIATION_DEF_API internal::basic_data<void>;
+template struct FMT_INSTANTIATION_DEF_API detail::basic_data<void>;
 
 // Workaround a bug in MSVC2013 that prevents instantiation of format_float.
-int (*instantiate_format_float)(double, int, internal::float_specs,
-                                internal::buffer<char>&) =
-    internal::format_float;
+int (*instantiate_format_float)(double, int, detail::float_specs,
+                                detail::buffer<char>&) = detail::format_float;
 
 #ifndef FMT_STATIC_THOUSANDS_SEPARATOR
-template FMT_API internal::locale_ref::locale_ref(const std::locale& loc);
-template FMT_API std::locale internal::locale_ref::get<std::locale>() const;
+template FMT_API detail::locale_ref::locale_ref(const std::locale& loc);
+template FMT_API std::locale detail::locale_ref::get<std::locale>() const;
 #endif
 
 // Explicit instantiations for char.
 
-template FMT_API std::string internal::grouping_impl<char>(locale_ref);
-template FMT_API char internal::thousands_sep_impl(locale_ref);
-template FMT_API char internal::decimal_point_impl(locale_ref);
+template FMT_API std::string detail::grouping_impl<char>(locale_ref);
+template FMT_API char detail::thousands_sep_impl(locale_ref);
+template FMT_API char detail::decimal_point_impl(locale_ref);
 
-template FMT_API void internal::buffer<char>::append(const char*, const char*);
+template FMT_API void detail::buffer<char>::append(const char*, const char*);
 
-template FMT_API void internal::arg_map<format_context>::init(
-    const basic_format_args<format_context>& args);
+template FMT_API FMT_BUFFER_CONTEXT(char)::iterator detail::vformat_to(
+    detail::buffer<char>&, string_view,
+    basic_format_args<FMT_BUFFER_CONTEXT(char)>);
 
-template FMT_API std::string internal::vformat<char>(
-    string_view, basic_format_args<format_context>);
-
-template FMT_API format_context::iterator internal::vformat_to(
-    internal::buffer<char>&, string_view, basic_format_args<format_context>);
-
-template FMT_API int internal::snprintf_float(double, int,
-                                              internal::float_specs,
-                                              internal::buffer<char>&);
-template FMT_API int internal::snprintf_float(long double, int,
-                                              internal::float_specs,
-                                              internal::buffer<char>&);
-template FMT_API int internal::format_float(double, int, internal::float_specs,
-                                            internal::buffer<char>&);
-template FMT_API int internal::format_float(long double, int,
-                                            internal::float_specs,
-                                            internal::buffer<char>&);
+template FMT_API int detail::snprintf_float(double, int, detail::float_specs,
+                                            detail::buffer<char>&);
+template FMT_API int detail::snprintf_float(long double, int,
+                                            detail::float_specs,
+                                            detail::buffer<char>&);
+template FMT_API int detail::format_float(double, int, detail::float_specs,
+                                          detail::buffer<char>&);
+template FMT_API int detail::format_float(long double, int, detail::float_specs,
+                                          detail::buffer<char>&);
 
 // Explicit instantiations for wchar_t.
 
-template FMT_API std::string internal::grouping_impl<wchar_t>(locale_ref);
-template FMT_API wchar_t internal::thousands_sep_impl(locale_ref);
-template FMT_API wchar_t internal::decimal_point_impl(locale_ref);
+template FMT_API std::string detail::grouping_impl<wchar_t>(locale_ref);
+template FMT_API wchar_t detail::thousands_sep_impl(locale_ref);
+template FMT_API wchar_t detail::decimal_point_impl(locale_ref);
 
-template FMT_API void internal::buffer<wchar_t>::append(const wchar_t*,
-                                                        const wchar_t*);
-
-template FMT_API std::wstring internal::vformat<wchar_t>(
-    wstring_view, basic_format_args<wformat_context>);
+template FMT_API void detail::buffer<wchar_t>::append(const wchar_t*,
+                                                      const wchar_t*);
 FMT_END_NAMESPACE
diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp
index 10a372a460..386119db17 100644
--- a/src/fmtlib_os.cpp
+++ b/src/fmtlib_os.cpp
@@ -73,14 +73,14 @@ inline std::size_t convert_rwcount(std::size_t count) { return count; }
 FMT_BEGIN_NAMESPACE
 
 #ifdef _WIN32
-internal::utf16_to_utf8::utf16_to_utf8(wstring_view s) {
+detail::utf16_to_utf8::utf16_to_utf8(wstring_view s) {
   if (int error_code = convert(s)) {
     FMT_THROW(windows_error(error_code,
                             "cannot convert string from UTF-16 to UTF-8"));
   }
 }
 
-int internal::utf16_to_utf8::convert(wstring_view s) {
+int detail::utf16_to_utf8::convert(wstring_view s) {
   if (s.size() > INT_MAX) return ERROR_INVALID_PARAMETER;
   int s_size = static_cast<int>(s.size());
   if (s_size == 0) {
@@ -105,13 +105,13 @@ void windows_error::init(int err_code, string_view format_str,
                          format_args args) {
   error_code_ = err_code;
   memory_buffer buffer;
-  internal::format_windows_error(buffer, err_code, vformat(format_str, args));
+  detail::format_windows_error(buffer, err_code, vformat(format_str, args));
   std::runtime_error& base = *this;
   base = std::runtime_error(to_string(buffer));
 }
 
-void internal::format_windows_error(internal::buffer<char>& out, int error_code,
-                                    string_view message) FMT_NOEXCEPT {
+void detail::format_windows_error(detail::buffer<char>& out, int error_code,
+                                  string_view message) FMT_NOEXCEPT {
   FMT_TRY {
     wmemory_buffer buf;
     buf.resize(inline_buffer_size);
@@ -124,10 +124,7 @@ void internal::format_windows_error(internal::buffer<char>& out, int error_code,
       if (result != 0) {
         utf16_to_utf8 utf8_message;
         if (utf8_message.convert(system_message) == ERROR_SUCCESS) {
-          internal::writer w(out);
-          w.write(message);
-          w.write(": ");
-          w.write(utf8_message);
+          format_to(std::back_inserter(out), "{}: {}", message, utf8_message);
           return;
         }
         break;
@@ -143,7 +140,7 @@ void internal::format_windows_error(internal::buffer<char>& out, int error_code,
 
 void report_windows_error(int error_code,
                           fmt::string_view message) FMT_NOEXCEPT {
-  report_error(internal::format_windows_error, error_code, message);
+  report_error(detail::format_windows_error, error_code, message);
 }
 #endif  // _WIN32
 
@@ -234,14 +231,14 @@ std::size_t file::read(void* buffer, std::size_t count) {
   RWResult result = 0;
   FMT_RETRY(result, FMT_POSIX_CALL(read(fd_, buffer, convert_rwcount(count))));
   if (result < 0) FMT_THROW(system_error(errno, "cannot read from file"));
-  return internal::to_unsigned(result);
+  return detail::to_unsigned(result);
 }
 
 std::size_t file::write(const void* buffer, std::size_t count) {
   RWResult result = 0;
   FMT_RETRY(result, FMT_POSIX_CALL(write(fd_, buffer, convert_rwcount(count))));
   if (result < 0) FMT_THROW(system_error(errno, "cannot write to file"));
-  return internal::to_unsigned(result);
+  return detail::to_unsigned(result);
 }
 
 file file::dup(int fd) {
@@ -292,7 +289,11 @@ void file::pipe(file& read_end, file& write_end) {
 
 buffered_file file::fdopen(const char* mode) {
   // Don't retry as fdopen doesn't return EINTR.
+  #if defined(__MINGW32__) && defined(_POSIX_)
+  FILE* f = ::fdopen(fd_, mode);
+  #else
   FILE* f = FMT_POSIX_CALL(fdopen(fd_, mode));
+  #endif
   if (!f)
     FMT_THROW(
         system_error(errno, "cannot associate stream with file descriptor"));

From 2fe7be0d371ea0f4b35bff126fe1a8e34dbe16e9 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 4 Aug 2020 13:18:54 -0400
Subject: [PATCH 065/122] Reapply fmt patches for Intel compiler issues

- work around issue of the Intel compiler disguising as clang on MacOS
- {fmt}: don't use [[gnu::fallthrough]] on intel compilers
---
 src/fmt/format.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/fmt/format.h b/src/fmt/format.h
index b1ba07136f..5427042b4e 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -70,9 +70,9 @@
 #endif
 
 #if __cplusplus == 201103L || __cplusplus == 201402L
-#  if defined(__clang__)
+#  if defined(__clang__) && !defined(__INTEL_COMPILER)
 #    define FMT_FALLTHROUGH [[clang::fallthrough]]
-#  elif FMT_GCC_VERSION >= 700 && !defined(__PGI) && \
+#  elif FMT_GCC_VERSION >= 700 && !defined(__PGI) && !defined(__INTEL_COMPILER) && \
       (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
 #    define FMT_FALLTHROUGH [[gnu::fallthrough]]
 #  else

From c6f5640d48ff443247a0ac7554c7a42b73d2e72d Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 4 Aug 2020 11:25:42 -0600
Subject: [PATCH 066/122] Simplify #ifdef

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

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index a19b53a75b..b1c46698ec 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -100,7 +100,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
     } else if (strcmp(arg[iarg],"g") == 0 ||
                strcmp(arg[iarg],"gpus") == 0) {
-#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_HIP)
+#ifndef LMP_KOKKOS_GPU
       error->all(FLERR,"GPUs are requested but Kokkos has not been compiled for CUDA or HIP");
 #endif
       if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args");

From 72949363225fba5d03f41e6f6b417f8980a7e43f Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 4 Aug 2020 13:36:10 -0400
Subject: [PATCH 067/122] Add missing fmt license

---
 src/fmt/LICENSE | 33 +++++++++++++++++++++++++++++++++
 1 file changed, 33 insertions(+)
 create mode 100644 src/fmt/LICENSE

diff --git a/src/fmt/LICENSE b/src/fmt/LICENSE
new file mode 100644
index 0000000000..403c99037f
--- /dev/null
+++ b/src/fmt/LICENSE
@@ -0,0 +1,33 @@
+Applies to the following files:
+LAMMPS:                Original from fmtlib/fmt:
+src/fmt/*.h            include/fmt/*.h
+src/fmtlib_os.cpp      src/os.cc
+src/fmtlib_format.cpp  src/format.cc
+
+Copyright (c) 2012 - present, Victor Zverovich
+
+Permission is hereby granted, free of charge, to any person obtaining
+a copy of this software and associated documentation files (the
+"Software"), to deal in the Software without restriction, including
+without limitation the rights to use, copy, modify, merge, publish,
+distribute, sublicense, and/or sell copies of the Software, and to
+permit persons to whom the Software is furnished to do so, subject to
+the following conditions:
+
+The above copyright notice and this permission notice shall be
+included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
+EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
+MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
+NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
+LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
+OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
+WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+
+--- Optional exception to the license ---
+
+As an exception, if, as a result of your compiling your source code, portions
+of this Software are embedded into a machine-executable object form of such
+source code, you may redistribute such embedded portions in such object form
+without including the above copyright and permission notices.

From 0b6c7ba502ae9c48787c5fd2fd32a621e58d89ba Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 4 Aug 2020 13:07:35 -0500
Subject: [PATCH 068/122] Add missing KOKKOS_INLINE_FUNCTION

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

diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index c7159d2637..7e798c740b 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -478,6 +478,7 @@ void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const boo
 
 template <class DeviceType>
 template <int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION
 void FixQEqReaxKokkos<DeviceType>::compute_h_team(
     const typename Kokkos::TeamPolicy<DeviceType>::member_type &team,
     int atoms_per_team, int vector_length) const {

From 1a642d36ae25447b68ab0e0f50ec3c7eeaf2fe53 Mon Sep 17 00:00:00 2001
From: Pierre de Buyl <pdebuyl@pdebuyl.be>
Date: Tue, 4 Aug 2020 22:50:26 +0200
Subject: [PATCH 069/122] fix typo in the math of pair style dpd doc

- missing closing backticks for math
- V fixed to v for relative velocity
---
 doc/src/pair_dpd.rst | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/pair_dpd.rst b/doc/src/pair_dpd.rst
index 5ebc0e2e57..7f69b4b575 100644
--- a/doc/src/pair_dpd.rst
+++ b/doc/src/pair_dpd.rst
@@ -75,9 +75,9 @@ of 3 terms
 
 where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative
 force, and :math:`F^R` is a random force.  :math:`r_{ij}` is a unit
-vector in the direction :math:`r_i - r_j`, :math:`V_{ij} is the vector
+vector in the direction :math:`r_i - r_j`, :math:`v_{ij}` is the vector
 difference in velocities of the two atoms :math:`= \vec{v}_i -
-\vec{v}_j, :math:`\alpha` is a Gaussian random number with zero mean and
+\vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean and
 unit variance, dt is the timestep size, and w(r) is a weighting factor
 that varies between 0 and 1.  :math:`r_c` is the cutoff.  :math:`\sigma`
 is set equal to :math:`\sqrt{2 k_B T \gamma}`, where :math:`k_B` is the

From ae765f9d6e0b6764214a3689d91d924ae7ae86af Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 4 Aug 2020 17:03:54 -0500
Subject: [PATCH 070/122] Add missing KOKKOS_INLINE_FUNCTION

---
 src/KOKKOS/fix_freeze_kokkos.cpp | 1 +
 src/KOKKOS/fix_rx_kokkos.cpp     | 7 +++++++
 src/KOKKOS/npair_ssa_kokkos.cpp  | 2 ++
 3 files changed, 10 insertions(+)

diff --git a/src/KOKKOS/fix_freeze_kokkos.cpp b/src/KOKKOS/fix_freeze_kokkos.cpp
index f09ef28813..70f3d3236d 100644
--- a/src/KOKKOS/fix_freeze_kokkos.cpp
+++ b/src/KOKKOS/fix_freeze_kokkos.cpp
@@ -102,6 +102,7 @@ double FixFreezeKokkos<DeviceType>::compute_vector(int n)
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
 void FixFreezeKokkos<DeviceType>::operator()(const int i, OriginalForce &original) const {
   if (mask[i] & groupbit) {
     original.values[0] += f(i,0);
diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp
index 0f7739cd67..a760309218 100644
--- a/src/KOKKOS/fix_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_rx_kokkos.cpp
@@ -220,6 +220,7 @@ void FixRxKokkos<DeviceType>::rk4(const double t_stop, double *y, double *rwork,
 
 template <typename DeviceType>
   template <typename VectorType, typename UserDataType>
+KOKKOS_INLINE_FUNCTION
 void FixRxKokkos<DeviceType>::k_rk4(const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData) const
 {
   VectorType k1( rwork );
@@ -279,6 +280,7 @@ void FixRxKokkos<DeviceType>::k_rk4(const double t_stop, VectorType& y, VectorTy
 
 template <typename DeviceType>
   template <typename VectorType, typename UserDataType>
+KOKKOS_INLINE_FUNCTION
 void FixRxKokkos<DeviceType>::k_rkf45_step (const int neq, const double h, VectorType& y, VectorType& y_out, VectorType& rwk, UserDataType& userData) const
 {
    const double c21=0.25;
@@ -384,6 +386,7 @@ void FixRxKokkos<DeviceType>::k_rkf45_step (const int neq, const double h, Vecto
 
 template <typename DeviceType>
   template <typename VectorType, typename UserDataType>
+KOKKOS_INLINE_FUNCTION
 int FixRxKokkos<DeviceType>::k_rkf45_h0
                     (const int neq, const double t, const double t_stop,
                      const double hmin, const double hmax,
@@ -479,6 +482,7 @@ int FixRxKokkos<DeviceType>::k_rkf45_h0
 
 template <typename DeviceType>
   template <typename VectorType, typename UserDataType>
+KOKKOS_INLINE_FUNCTION
 void FixRxKokkos<DeviceType>::k_rkf45(const int neq, const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData, CounterType& counter) const
 {
   // Rounding coefficient.
@@ -1049,6 +1053,7 @@ int FixRxKokkos<DeviceType>::rhs_sparse(double t, const double *y, double *dydt,
 
 template <typename DeviceType>
   template <typename VectorType, typename UserDataType>
+KOKKOS_INLINE_FUNCTION
 int FixRxKokkos<DeviceType>::k_rhs(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const
 {
   // Use the sparse format instead.
@@ -1062,6 +1067,7 @@ int FixRxKokkos<DeviceType>::k_rhs(double t, const VectorType& y, VectorType& dy
 
 template <typename DeviceType>
   template <typename VectorType, typename UserDataType>
+KOKKOS_INLINE_FUNCTION
 int FixRxKokkos<DeviceType>::k_rhs_dense(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const
 {
   #define rxnRateLaw (userData.rxnRateLaw)
@@ -1103,6 +1109,7 @@ int FixRxKokkos<DeviceType>::k_rhs_dense(double t, const VectorType& y, VectorTy
 
 template <typename DeviceType>
   template <typename VectorType, typename UserDataType>
+KOKKOS_INLINE_FUNCTION
 int FixRxKokkos<DeviceType>::k_rhs_sparse(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const
 {
    #define kFor         (userData.kFor)
diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp
index 6f7342d77a..55c7358042 100644
--- a/src/KOKKOS/npair_ssa_kokkos.cpp
+++ b/src/KOKKOS/npair_ssa_kokkos.cpp
@@ -525,6 +525,7 @@ fprintf(stdout, "Fina%03d %6d inum %6d gnum, total used %6d, allocated %6d\n"
 
 
 template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
 void NPairSSAKokkosExecute<DeviceType>::build_locals_onePhase(const bool firstTry, int me, int workPhase) const
 {
   const typename ArrayTypes<DeviceType>::t_int_1d_const_um stencil = d_stencil;
@@ -661,6 +662,7 @@ fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = %
 
 
 template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
 void NPairSSAKokkosExecute<DeviceType>::build_ghosts_onePhase(int workPhase) const
 {
   const typename ArrayTypes<DeviceType>::t_int_1d_const_um stencil = d_stencil;

From 67a9856e0c6e3ce56431d50458d179d9cd70123e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Aug 2020 19:07:53 -0400
Subject: [PATCH 071/122] silence compiler warning when converting MAXBIGINT to
 a double

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

diff --git a/src/variable.cpp b/src/variable.cpp
index 64e831fb42..8eecc4690f 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -2788,8 +2788,8 @@ double Variable::collapse_tree(Tree *tree)
     else if (update->ntimestep < ivalue2) {
       int offset = update->ntimestep - ivalue1;
       tree->value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-      if (tree->value > ivalue2) tree->value = MAXBIGINT;
-    } else tree->value = MAXBIGINT;
+      if (tree->value > ivalue2) tree->value = (double) MAXBIGINT;
+    } else tree->value = (double) MAXBIGINT;
     return tree->value;
   }
 
@@ -3122,8 +3122,8 @@ double Variable::eval_tree(Tree *tree, int i)
     else if (update->ntimestep < ivalue2) {
       int offset = update->ntimestep - ivalue1;
       arg = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-      if (arg > ivalue2) arg = MAXBIGINT;
-    } else arg = MAXBIGINT;
+      if (arg > ivalue2) arg = (double) MAXBIGINT;
+    } else arg = (double) MAXBIGINT;
     return arg;
   }
 
@@ -3699,8 +3699,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
       else if (update->ntimestep < ivalue2) {
         int offset = update->ntimestep - ivalue1;
         value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3;
-        if (value > ivalue2) value = MAXBIGINT;
-      } else value = MAXBIGINT;
+        if (value > ivalue2) value = (double) MAXBIGINT;
+      } else value = (double) MAXBIGINT;
       argstack[nargstack++] = value;
     }
 

From 8558e9bd45b38618b42a8d02fae1a8af3f8f2608 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Aug 2020 19:10:19 -0400
Subject: [PATCH 072/122] fix bug when applying floating point output
 formatting to integers

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

diff --git a/src/replicate.cpp b/src/replicate.cpp
index a9c0dbf7b3..6fe37bc600 100644
--- a/src/replicate.cpp
+++ b/src/replicate.cpp
@@ -350,8 +350,8 @@ void Replicate::command(int narg, char **arg)
     MPI_Allreduce(&n, &size_buf_all, 1, MPI_INT, MPI_SUM, world);
 
     if (me == 0) {
-      auto mesg = fmt::format("  bounding box image = ({:.8} {:.8} {:.8}) "
-                              "to ({:.8} {:.8} {:.8})\n",
+      auto mesg = fmt::format("  bounding box image = ({} {} {}) "
+                              "to ({} {} {})\n",
                               _imagelo[0],_imagelo[1],_imagelo[2],
                               _imagehi[0],_imagehi[1],_imagehi[2]);
       mesg += fmt::format("  bounding box extra memory = {:.2f} MB\n",

From d53fc62fb0652f34ff2020dfe635bb8a4b4703d1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Aug 2020 19:18:44 -0400
Subject: [PATCH 073/122] change fmtlib internal namespace from v7 to v7_lmp to
 avoid clashes when linking with other fmtlib variants

---
 src/fmt/core.h | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/fmt/core.h b/src/fmt/core.h
index 40c4ddb077..f9155000ec 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -188,12 +188,12 @@
 #    define FMT_INLINE_NAMESPACE namespace
 #    define FMT_END_NAMESPACE \
       }                       \
-      using namespace v7;     \
+      using namespace v7_lmp;     \
       }
 #  endif
 #  define FMT_BEGIN_NAMESPACE \
     namespace fmt {           \
-    FMT_INLINE_NAMESPACE v7 {
+    FMT_INLINE_NAMESPACE v7_lmp {
 #endif
 
 #if !defined(FMT_HEADER_ONLY) && defined(_WIN32)
@@ -491,7 +491,7 @@ constexpr basic_string_view<typename S::char_type> to_string_view(const S& s) {
 
 namespace detail {
 void to_string_view(...);
-using fmt::v7::to_string_view;
+using fmt::v7_lmp::to_string_view;
 
 // Specifies whether S is a string type convertible to fmt::basic_string_view.
 // It should be a constexpr function but MSVC 2017 fails to compile it in

From 304d6876f4e4079ff9d31a201fe18b7c82e62779 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 5 Aug 2020 15:44:02 -0600
Subject: [PATCH 074/122] a few bug fixes for support for multi and triclinic
 in CommTiled

---
 src/atom_vec.cpp   |  6 ++--
 src/comm_tiled.cpp | 68 +++++++++++++++++++++++++---------------------
 2 files changed, 41 insertions(+), 33 deletions(-)

diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index 7b75499b83..261b068997 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -1096,8 +1096,9 @@ void AtomVec::unpack_border(int n, int first, double *buf)
 
   m = 0;
   last = first + n;
+  while (last > nmax) grow(0);
+
   for (i = first; i < last; i++) {
-    if (i == nmax) grow(0);
     x[i][0] = buf[m++];
     x[i][1] = buf[m++];
     x[i][2] = buf[m++];
@@ -1165,8 +1166,9 @@ void AtomVec::unpack_border_vel(int n, int first, double *buf)
 
   m = 0;
   last = first + n;
+  while (last > nmax) grow(0);
+
   for (i = first; i < last; i++) {
-    if (i == nmax) grow(0);
     x[i][0] = buf[m++];
     x[i][1] = buf[m++];
     x[i][2] = buf[m++];
diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 79a8f3ab7d..8719835c94 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -12,7 +12,8 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author (multi) : Adrian Diaz (University of Florida)
+   Contributing author (multi and triclinic support): 
+     Adrian Diaz (University of Florida)
 ------------------------------------------------------------------------- */
 
 #include "comm_tiled.h"
@@ -99,7 +100,6 @@ void CommTiled::init_buffers()
   sendbox_multi = NULL;
 
   maxswap = 6;
-  nswap = 2*domain->dimension;
   allocate_swap(maxswap);
 }
 
@@ -109,6 +109,11 @@ void CommTiled::init()
 {
   Comm::init();
 
+  // cannot set nswap in init_buffers() b/c
+  // dimension command can be after comm_style command
+  
+  nswap = 2*domain->dimension;
+
   memory->destroy(cutghostmulti);
   if (mode == Comm::MULTI)
     memory->create(cutghostmulti,atom->ntypes+1,3,"comm:cutghostmulti");
@@ -374,21 +379,23 @@ void CommTiled::setup()
 
           if (idir == 0) {
             sbox[idim] = sublo[idim];
-            if (i < noverlap1) sbox[3+idim] = MIN(sbox[3+idim]+cut,subhi[idim]);
-            else sbox[3+idim] = MIN(sbox[3+idim]-prd[idim]+cut,subhi[idim]);
+            if (i < noverlap1)
+	      sbox[3+idim] = MIN(sbox[3+idim]+cutghost[idim],subhi[idim]);
+            else
+	      sbox[3+idim] = MIN(sbox[3+idim]-prd[idim]+cutghost[idim],subhi[idim]);
           } else {
-            if (i < noverlap1) sbox[idim] = MAX(sbox[idim]-cut,sublo[idim]);
-            else sbox[idim] = MAX(sbox[idim]+prd[idim]-cut,sublo[idim]);
+            if (i < noverlap1) sbox[idim] = MAX(sbox[idim]-cutghost[idim],sublo[idim]);
+            else sbox[idim] = MAX(sbox[idim]+prd[idim]-cutghost[idim],sublo[idim]);
             sbox[3+idim] = subhi[idim];
           }
 
           if (idim >= 1) {
-            if (sbox[0] == oboxlo[0]) sbox[0] -= cut;
-            if (sbox[3] == oboxhi[0]) sbox[3] += cut;
+            if (sbox[0] == oboxlo[0]) sbox[0] -= cutghost[0];
+            if (sbox[3] == oboxhi[0]) sbox[3] += cutghost[0];
           }
           if (idim == 2) {
-            if (sbox[1] == oboxlo[1]) sbox[1] -= cut;
-            if (sbox[4] == oboxhi[1]) sbox[4] += cut;
+            if (sbox[1] == oboxlo[1]) sbox[1] -= cutghost[1];
+            if (sbox[4] == oboxhi[1]) sbox[4] += cutghost[1];
           }
 
           memcpy(sendbox[iswap][i],sbox,6*sizeof(double));
@@ -1074,9 +1081,8 @@ void CommTiled::borders()
     if (rmaxall*size_border > maxrecv) grow_recv(rmaxall*size_border);
 
     // swap atoms with other procs using pack_border(), unpack_border()
-    // use Waitall() instead of Waitany() because calls to unpack_border()
-    //   must increment per-atom arrays in ascending order
-    // For the same reason, sendself unpacks must occur after recvother unpacks
+    // can use Waitany() because calls to unpack_border()
+    //   increment per-atom arrays as much as needed
 
     if (ghost_velocity) {
       if (recvother[iswap]) {
@@ -1092,13 +1098,6 @@ void CommTiled::borders()
           MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap][m],0,world);
         }
       }
-      if (recvother[iswap]) {
-        MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE);
-        for (m = 0; m < nrecv; m++)
-          avec->unpack_border_vel(recvnum[iswap][m],firstrecv[iswap][m],
-                                  &buf_recv[size_border*
-                                            forward_recv_offset[iswap][m]]);
-      }
       if (sendself[iswap]) {
         avec->pack_border_vel(sendnum[iswap][nsend],sendlist[iswap][nsend],
                               buf_send,pbc_flag[iswap][nsend],
@@ -1106,6 +1105,14 @@ void CommTiled::borders()
         avec->unpack_border_vel(recvnum[iswap][nrecv],firstrecv[iswap][nrecv],
                                 buf_send);
       }
+      if (recvother[iswap]) {
+        for (i = 0; i < nrecv; i++) {
+	  MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE);
+	  avec->unpack_border_vel(recvnum[iswap][m],firstrecv[iswap][m],
+				  &buf_recv[size_border*
+					    forward_recv_offset[iswap][m]]);
+	}
+      }
 
     } else {
       if (recvother[iswap]) {
@@ -1121,19 +1128,20 @@ void CommTiled::borders()
           MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap][m],0,world);
         }
       }
-      if (recvother[iswap]) {
-        MPI_Waitall(nrecv,requests,MPI_STATUS_IGNORE);
-        for (m = 0; m < nrecv; m++)
-          avec->unpack_border(recvnum[iswap][m],firstrecv[iswap][m],
-                              &buf_recv[size_border*
-                                        forward_recv_offset[iswap][m]]);
-      }
       if (sendself[iswap]) {
         avec->pack_border(sendnum[iswap][nsend],sendlist[iswap][nsend],
                           buf_send,pbc_flag[iswap][nsend],pbc[iswap][nsend]);
         avec->unpack_border(recvnum[iswap][nrecv],firstrecv[iswap][nrecv],
                             buf_send);
       }
+      if (recvother[iswap]) {
+        for (i = 0; i < nrecv; i++) {
+	  MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE);
+          avec->unpack_border(recvnum[iswap][m],firstrecv[iswap][m],
+                              &buf_recv[size_border*
+                                        forward_recv_offset[iswap][m]]);
+	}
+      }
     }
 
     // increment ghost atoms
@@ -1636,11 +1644,9 @@ int CommTiled::exchange_variable(int n, double * /*inbuf*/, double *& /*outbuf*/
 
 void CommTiled::box_drop_brick(int idim, double *lo, double *hi, int &indexme)
 {
-  // NOTE: this is not triclinic compatible
-  // NOTE: these error messages are internal sanity checks
-  //       should not occur, can be removed at some point
+  int dir;
+  int index = -1;
 
-  int index=-1,dir;
   if (hi[idim] == sublo[idim]) {
     index = myloc[idim] - 1;
     dir = -1;

From 65574be1783e05284d33a1aadc62a51932faeb36 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Aug 2020 17:52:16 -0400
Subject: [PATCH 075/122] whitespace fixes

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

diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index 8719835c94..b1a8d6aef2 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author (multi and triclinic support): 
+   Contributing author (multi and triclinic support):
      Adrian Diaz (University of Florida)
 ------------------------------------------------------------------------- */
 
@@ -111,7 +111,7 @@ void CommTiled::init()
 
   // cannot set nswap in init_buffers() b/c
   // dimension command can be after comm_style command
-  
+
   nswap = 2*domain->dimension;
 
   memory->destroy(cutghostmulti);
@@ -380,9 +380,9 @@ void CommTiled::setup()
           if (idir == 0) {
             sbox[idim] = sublo[idim];
             if (i < noverlap1)
-	      sbox[3+idim] = MIN(sbox[3+idim]+cutghost[idim],subhi[idim]);
+              sbox[3+idim] = MIN(sbox[3+idim]+cutghost[idim],subhi[idim]);
             else
-	      sbox[3+idim] = MIN(sbox[3+idim]-prd[idim]+cutghost[idim],subhi[idim]);
+              sbox[3+idim] = MIN(sbox[3+idim]-prd[idim]+cutghost[idim],subhi[idim]);
           } else {
             if (i < noverlap1) sbox[idim] = MAX(sbox[idim]-cutghost[idim],sublo[idim]);
             else sbox[idim] = MAX(sbox[idim]+prd[idim]-cutghost[idim],sublo[idim]);
@@ -949,7 +949,7 @@ void CommTiled::borders()
                 x[i][1] >= ylo && x[i][1] < yhi &&
                 x[i][2] >= zlo && x[i][2] < zhi) {
               if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
-            sendlist[iswap][m][ncount++] = i;
+              sendlist[iswap][m][ncount++] = i;
             }
           }
         } else {
@@ -992,7 +992,7 @@ void CommTiled::borders()
                 x[i][1] >= ylo && x[i][1] < yhi &&
                 x[i][2] >= zlo && x[i][2] < zhi) {
               if (ncount == maxsendlist[iswap][m]) grow_list(iswap,m,ncount);
-            sendlist[iswap][m][ncount++] = i;
+              sendlist[iswap][m][ncount++] = i;
             }
           }
         } else {
@@ -1107,11 +1107,11 @@ void CommTiled::borders()
       }
       if (recvother[iswap]) {
         for (i = 0; i < nrecv; i++) {
-	  MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE);
-	  avec->unpack_border_vel(recvnum[iswap][m],firstrecv[iswap][m],
-				  &buf_recv[size_border*
-					    forward_recv_offset[iswap][m]]);
-	}
+          MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE);
+          avec->unpack_border_vel(recvnum[iswap][m],firstrecv[iswap][m],
+                                  &buf_recv[size_border*
+                                            forward_recv_offset[iswap][m]]);
+        }
       }
 
     } else {
@@ -1136,11 +1136,11 @@ void CommTiled::borders()
       }
       if (recvother[iswap]) {
         for (i = 0; i < nrecv; i++) {
-	  MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE);
+          MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE);
           avec->unpack_border(recvnum[iswap][m],firstrecv[iswap][m],
                               &buf_recv[size_border*
                                         forward_recv_offset[iswap][m]]);
-	}
+        }
       }
     }
 

From ac08bcadf705b2e5f06e8891be80515ac7b2a343 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Aug 2020 18:49:05 -0400
Subject: [PATCH 076/122] use bbox keyword on some replicate commands to
 increase code coverage

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

diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index 630ff1ba7f..cf2d122cce 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -814,7 +814,7 @@ TEST_F(AtomStyleTest, charge)
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("reset_atom_ids");
-    lmp->input->one("replicate 2 2 2");
+    lmp->input->one("replicate 2 2 2 bbox");
     if (!verbose) ::testing::internal::GetCapturedStdout();
     ASSERT_EQ(lmp->atom->map_tag_max, 16);
     q = lmp->atom->q;
@@ -1540,7 +1540,7 @@ TEST_F(AtomStyleTest, ellipsoid)
     lmp->input->one("write_restart test_atom_styles.restart");
     lmp->input->one("clear");
     lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 1 2");
+    lmp->input->one("replicate 1 1 2 bbox");
     if (!verbose) ::testing::internal::GetCapturedStdout();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid"));
     ASSERT_NE(lmp->atom->avec, nullptr);
@@ -2525,7 +2525,7 @@ TEST_F(AtomStyleTest, tri)
     lmp->input->one("write_restart test_atom_styles.restart");
     lmp->input->one("clear");
     lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 1 2");
+    lmp->input->one("replicate 1 1 2 bbox");
     if (!verbose) ::testing::internal::GetCapturedStdout();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri"));
     ASSERT_NE(lmp->atom->avec, nullptr);
@@ -3836,7 +3836,7 @@ TEST_F(AtomStyleTest, bond)
     lmp->input->one("write_restart test_atom_styles.restart");
     lmp->input->one("clear");
     lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 1 2");
+    lmp->input->one("replicate 1 1 2 bbox");
     if (!verbose) ::testing::internal::GetCapturedStdout();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
     ASSERT_NE(lmp->atom->avec, nullptr);
@@ -4876,7 +4876,7 @@ TEST_F(AtomStyleTest, full_ellipsoid)
     lmp->input->one("write_restart test_atom_styles.restart");
     lmp->input->one("clear");
     lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 1 2");
+    lmp->input->one("replicate 1 1 2 bbox");
     if (!verbose) ::testing::internal::GetCapturedStdout();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
     hybrid = (AtomVecHybrid *)lmp->atom->avec;

From 187117587187c159df3adb7ff231002b73515d29 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Wed, 5 Aug 2020 17:20:13 -0600
Subject: [PATCH 077/122] Patched fix/store

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

diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index ac663a7913..b693aa94d8 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -301,7 +301,7 @@ void FixStore::unpack_restart(int nlocal, int nth)
   // skip to Nth set of extra values
 
   int m = 0;
-  for (int i = 0; i < nth; i++) m += (int) ubuf(extra[nlocal][m]).i;
+  for (int i = 0; i < nth; i++) m += static_cast<int> extra[nlocal][m];
   m++;
 
   if (vecflag) vstore[nlocal] = extra[nlocal][m];

From 5f83edd127517f024c5a24a09c0cea58da5827ba Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Wed, 5 Aug 2020 17:24:09 -0600
Subject: [PATCH 078/122] remove references to non-existent MPI_Statuses

---
 src/comm_tiled.cpp | 10 +++++-----
 src/comm_tiled.h   |  2 +-
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp
index b1a8d6aef2..9f0169568d 100644
--- a/src/comm_tiled.cpp
+++ b/src/comm_tiled.cpp
@@ -557,15 +557,15 @@ void CommTiled::setup()
     }
   }
 
-  // reallocate MPI Requests and Statuses as needed
+  // reallocate MPI Requests as needed
 
   int nmax = 0;
   for (i = 0; i < nswap; i++) nmax = MAX(nmax,nprocmax[i]);
   for (i = 0; i < dimension; i++) nmax = MAX(nmax,nexchprocmax[i]);
-  if (nmax > maxreqstat) {
-    maxreqstat = nmax;
+  if (nmax > maxrequest) {
+    maxrequest = nmax;
     delete [] requests;
-    requests = new MPI_Request[maxreqstat];
+    requests = new MPI_Request[maxrequest];
   }
 }
 
@@ -2098,7 +2098,7 @@ void CommTiled::allocate_swap(int n)
     sendlist[i] = NULL;
   }
 
-  maxreqstat = 0;
+  maxrequest = 0;
   requests = NULL;
 
   for (int i = 0; i < n; i++) {
diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index 4ffde2a47e..aa8867b2c3 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -95,7 +95,7 @@ class CommTiled : public Comm {
   int smaxall,rmaxall;          // max size in atoms of any borders send/recv
                                 //   for comm to all procs in one swap
 
-  int maxreqstat;               // max size of Request and Status vectors
+  int maxrequest;               // max size of Request vector
   MPI_Request *requests;
 
   struct RCBinfo {

From 27fe315db7ce7dcb45d37677745691e845e159f2 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Wed, 5 Aug 2020 17:25:58 -0600
Subject: [PATCH 079/122] Matching style of other fixes

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

diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index b693aa94d8..85371d9e34 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -301,7 +301,7 @@ void FixStore::unpack_restart(int nlocal, int nth)
   // skip to Nth set of extra values
 
   int m = 0;
-  for (int i = 0; i < nth; i++) m += static_cast<int> extra[nlocal][m];
+  for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
   m++;
 
   if (vecflag) vstore[nlocal] = extra[nlocal][m];

From 458243604bf5981ea5553dc31f3d9e48cc27021b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Aug 2020 19:27:59 -0400
Subject: [PATCH 080/122] change atom style tests expand covered code paths:
 tiled vs. brick comm, orthogonal vs. triclinic. relax floating point check
 precision

---
 unittest/formats/test_atom_styles.cpp | 1624 +++++++++++++------------
 1 file changed, 816 insertions(+), 808 deletions(-)

diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index cf2d122cce..a409f3547c 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -350,33 +350,33 @@ TEST_F(AtomStyleTest, atomic)
     auto x   = lmp->atom->x;
     auto v   = lmp->atom->v;
     auto tag = lmp->atom->tag;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);
-    ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
+    ASSERT_NEAR(lmp->atom->mass[1], 4.0, 1.0e-14);
+    ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14);
     ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
     ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
     ASSERT_EQ(lmp->atom->map_style, 1);
@@ -405,21 +405,21 @@ TEST_F(AtomStyleTest, atomic)
 
     x = lmp->atom->x;
     v = lmp->atom->v;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);
-    ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
+    ASSERT_NEAR(lmp->atom->mass[1], 4.0, 1.0e-14);
+    ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14);
     ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
     ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
     ASSERT_EQ(lmp->atom->map_style, 1);
@@ -431,59 +431,61 @@ TEST_F(AtomStyleTest, atomic)
     ASSERT_EQ(lmp->atom->map_tag_max, 2);
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
     if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("comm_style tiled");
+    lmp->input->one("change_box all triclinic");
     lmp->input->one("replicate 2 2 2");
     if (!verbose) ::testing::internal::GetCapturedStdout();
     ASSERT_EQ(lmp->atom->map_tag_max, 16);
     x   = lmp->atom->x;
     tag = lmp->atom->tag;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 6.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(7)][0], 6.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(7)][1], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(7)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(8)][0], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(8)][1], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(8)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(9)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(9)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(9)][2], 8.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(10)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(10)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(10)][2], 7.9);
-    ASSERT_DOUBLE_EQ(x[GETIDX(11)][0], 6.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(11)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(11)][2], 8.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(12)][0], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(12)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(12)][2], 7.9);
-    ASSERT_DOUBLE_EQ(x[GETIDX(13)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(13)][1], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(13)][2], 8.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(14)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(14)][1], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(14)][2], 7.9);
-    ASSERT_DOUBLE_EQ(x[GETIDX(15)][0], 6.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(15)][1], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(15)][2], 8.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(16)][0], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(16)][1], 10.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(16)][2], 7.9);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 6.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][1], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][1], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(7)][0], 6.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(7)][1], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(7)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(8)][0], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(8)][1], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(8)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(9)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(9)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(9)][2], 8.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(10)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(10)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(10)][2], 7.9, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(11)][0], 6.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(11)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(11)][2], 8.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(12)][0], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(12)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(12)][2], 7.9, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(13)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(13)][1], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(13)][2], 8.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(14)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(14)][1], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(14)][2], 7.9, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(15)][0], 6.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(15)][1], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(15)][2], 8.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(16)][0], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(16)][1], 10.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(16)][2], 7.9, 1.0e-14);
 }
 
 TEST_F(AtomStyleTest, charge)
@@ -734,37 +736,37 @@ TEST_F(AtomStyleTest, charge)
     auto x = lmp->atom->x;
     auto v = lmp->atom->v;
     auto q = lmp->atom->q;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(2)], 0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(3)], -1.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(4)], 1.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(1)], -0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(2)], 0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(3)], -1.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(4)], 1.0, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);
-    ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
+    ASSERT_NEAR(lmp->atom->mass[1], 4.0, 1.0e-14);
+    ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14);
     ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
     ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
 
@@ -792,48 +794,49 @@ TEST_F(AtomStyleTest, charge)
     x = lmp->atom->x;
     v = lmp->atom->v;
     q = lmp->atom->q;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(3)], -1.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(1)], -0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(3)], -1.0, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);
-    ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
+    ASSERT_NEAR(lmp->atom->mass[1], 4.0, 1.0e-14);
+    ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14);
     ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
     ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("reset_atom_ids");
+    lmp->input->one("change_box all triclinic");
     lmp->input->one("replicate 2 2 2 bbox");
     if (!verbose) ::testing::internal::GetCapturedStdout();
     ASSERT_EQ(lmp->atom->map_tag_max, 16);
     q = lmp->atom->q;
-    ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(2)], -1.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(3)], -0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(4)], -1.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(5)], -0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(6)], -1.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(7)], -0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(8)], -1.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(9)], -0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(10)], -1.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(11)], -0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(12)], -1.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(13)], -0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(14)], -1.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(15)], -0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(16)], -1.0);
+    ASSERT_NEAR(q[GETIDX(1)], -0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(2)], -1.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(3)], -0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(4)], -1.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(5)], -0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(6)], -1.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(7)], -0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(8)], -1.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(9)], -0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(10)], -1.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(11)], -0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(12)], -1.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(13)], -0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(14)], -1.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(15)], -0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(16)], -1.0, 1.0e-14);
 }
 
 TEST_F(AtomStyleTest, sphere)
@@ -1090,46 +1093,46 @@ TEST_F(AtomStyleTest, sphere)
     auto v     = lmp->atom->v;
     auto rmass = lmp->atom->rmass;
     auto omega = lmp->atom->omega;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4.0);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4.0);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][0], -0.5);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][1], 0.1);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][0], 0.5);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][1], -0.1);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][0], -1.0);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][1], 1.0);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][2], 0.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4.0, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(2)], 4.0, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(1)][0], -0.5, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(1)][1], 0.1, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(2)][0], 0.5, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(2)][1], -0.1, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(3)][0], -1.0, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(4)][1], 1.0, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(4)][2], 0.0, 1.0e-14);
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("pair_coeff * *");
@@ -1156,22 +1159,22 @@ TEST_F(AtomStyleTest, sphere)
 
     rmass = lmp->atom->rmass;
     omega = lmp->atom->omega;
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4.0);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 4.0);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][0], -0.5);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][1], 0.1);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][0], -1.0);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][0], -0.5);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][1], 0.1);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(3)][2], 0.1);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][0], -1.0);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(omega[GETIDX(4)][2], 0.0);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4.0, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(2)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 4.0, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(1)][0], -0.5, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(1)][1], 0.1, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(2)][0], -1.0, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(3)][0], -0.5, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(3)][1], 0.1, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(3)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(4)][0], -1.0, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(omega[GETIDX(4)][2], 0.0, 1.0e-14);
 }
 
 TEST_F(AtomStyleTest, ellipsoid)
@@ -1450,42 +1453,42 @@ TEST_F(AtomStyleTest, ellipsoid)
     auto rmass     = lmp->atom->rmass;
     auto avec      = (AtomVecEllipsoid *)lmp->atom->avec;
     auto bonus     = avec->bonus;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14);
     ASSERT_EQ(type[GETIDX(1)], 1);
     ASSERT_EQ(type[GETIDX(2)], 1);
     ASSERT_EQ(type[GETIDX(3)], 2);
@@ -1498,41 +1501,41 @@ TEST_F(AtomStyleTest, ellipsoid)
     ASSERT_EQ(ellipsoid[GETIDX(4)], 3);
     ASSERT_EQ(ellipsoid[GETIDX(5)], -1);
     ASSERT_EQ(ellipsoid[GETIDX(6)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.55);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[1].quat[0], sqrt(0.5));
-    ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[1].quat[2], sqrt(0.5));
-    ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[0], 0.9351131265310294);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.25056280708573159);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.25056280708573159);
-    ASSERT_DOUBLE_EQ(bonus[3].quat[0], sqrt(0.5));
-    ASSERT_DOUBLE_EQ(bonus[3].quat[1], sqrt(5.0 / 30.0));
-    ASSERT_DOUBLE_EQ(bonus[3].quat[2], sqrt(5.0 / 30.0));
-    ASSERT_DOUBLE_EQ(bonus[3].quat[3], sqrt(5.0 / 30.0));
+    ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[2], 0.55, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[0], sqrt(0.5), 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[1], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[2], sqrt(0.5), 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[3], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[0], 0.9351131265310294, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[1], 0.25056280708573159, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[3], 0.25056280708573159, 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[0], sqrt(0.5), 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), 1.0e-14);
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("group two id 2:4:2");
@@ -1540,6 +1543,7 @@ TEST_F(AtomStyleTest, ellipsoid)
     lmp->input->one("write_restart test_atom_styles.restart");
     lmp->input->one("clear");
     lmp->input->one("read_restart test_atom_styles.restart");
+    lmp->input->one("comm_style tiled");
     lmp->input->one("replicate 1 1 2 bbox");
     if (!verbose) ::testing::internal::GetCapturedStdout();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid"));
@@ -1576,43 +1580,43 @@ TEST_F(AtomStyleTest, ellipsoid)
     ASSERT_EQ(ellipsoid[GETIDX(9)], 3);
     ASSERT_EQ(ellipsoid[GETIDX(11)], -1);
     ASSERT_EQ(ellipsoid[GETIDX(12)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(7)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(9)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(11)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(12)], 4.4, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.55);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.9351131265310294);
-    ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.25056280708573159);
-    ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.25056280708573159);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[0], 1.0);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.9351131265310294);
-    ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.25056280708573159);
-    ASSERT_DOUBLE_EQ(bonus[3].quat[2], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573159);
+    ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[2], 0.55, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[0], 0.9351131265310294, 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[1], 0.25056280708573159, 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[3], 0.25056280708573159, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[0], 1.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[1], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[3], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[0], 0.9351131265310294, 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[1], 0.25056280708573159, 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[2], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[3], 0.25056280708573159, 1.0e-14);
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("reset_atom_ids");
@@ -1641,43 +1645,43 @@ TEST_F(AtomStyleTest, ellipsoid)
     ASSERT_EQ(ellipsoid[GETIDX(6)], -1);
     ASSERT_EQ(ellipsoid[GETIDX(7)], 3);
     ASSERT_EQ(ellipsoid[GETIDX(8)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(8)], 4.4);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(2)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(4)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(7)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(8)], 4.4, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.55);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.9351131265310294);
-    ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.25056280708573159);
-    ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.25056280708573159);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[0], 1.0);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.9351131265310294);
-    ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.25056280708573159);
-    ASSERT_DOUBLE_EQ(bonus[3].quat[2], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573159);
+    ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[2], 0.55, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[0], 0.9351131265310294, 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[1], 0.25056280708573159, 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].quat[3], 0.25056280708573159, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[0], 1.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[1], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].quat[3], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[0], 0.9351131265310294, 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[1], 0.25056280708573159, 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[2], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[3].quat[3], 0.25056280708573159, 1.0e-14);
 }
 
 TEST_F(AtomStyleTest, line)
@@ -1945,42 +1949,42 @@ TEST_F(AtomStyleTest, line)
     auto rmass = lmp->atom->rmass;
     auto avec  = (AtomVecLine *)lmp->atom->avec;
     auto bonus = avec->bonus;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 3.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 0.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], 0.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 0.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -3.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][0], 3.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][1], -3.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14);
     ASSERT_EQ(type[GETIDX(1)], 1);
     ASSERT_EQ(type[GETIDX(2)], 1);
     ASSERT_EQ(type[GETIDX(3)], 2);
@@ -1993,21 +1997,21 @@ TEST_F(AtomStyleTest, line)
     ASSERT_EQ(line[GETIDX(4)], 3);
     ASSERT_EQ(line[GETIDX(5)], -1);
     ASSERT_EQ(line[GETIDX(6)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(bonus[0].length, 2.0);
-    ASSERT_DOUBLE_EQ(bonus[0].theta, 0.0);
-    ASSERT_DOUBLE_EQ(bonus[1].length, 2.0);
-    ASSERT_DOUBLE_EQ(bonus[1].theta, MathConst::MY_PI * 0.5);
-    ASSERT_DOUBLE_EQ(bonus[2].length, 3.0);
-    ASSERT_DOUBLE_EQ(bonus[2].theta, MathConst::MY_PI / 6.0);
-    ASSERT_DOUBLE_EQ(bonus[3].length, 3.0);
-    ASSERT_DOUBLE_EQ(bonus[3].theta, MathConst::MY_PI / 3.0);
+    ASSERT_NEAR(bonus[0].length, 2.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].theta, 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].length, 2.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].theta, MathConst::MY_PI * 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].length, 3.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].theta, MathConst::MY_PI / 6.0, 1.0e-14);
+    ASSERT_NEAR(bonus[3].length, 3.0, 1.0e-14);
+    ASSERT_NEAR(bonus[3].theta, MathConst::MY_PI / 3.0, 1.0e-14);
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("pair_coeff * *");
@@ -2016,7 +2020,9 @@ TEST_F(AtomStyleTest, line)
     lmp->input->one("write_restart test_atom_styles.restart");
     lmp->input->one("clear");
     lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 2 1");
+    lmp->input->one("comm_style tiled");
+    lmp->input->one("change_box all triclinic");
+    lmp->input->one("replicate 1 2 1 bbox");
     if (!verbose) ::testing::internal::GetCapturedStdout();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line"));
     ASSERT_NE(lmp->atom->avec, nullptr);
@@ -2052,23 +2058,23 @@ TEST_F(AtomStyleTest, line)
     ASSERT_EQ(line[GETIDX(9)], 3);
     ASSERT_EQ(line[GETIDX(11)], -1);
     ASSERT_EQ(line[GETIDX(12)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(7)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(9)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(11)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(12)], 4.4, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(bonus[0].length, 2.0);
-    ASSERT_DOUBLE_EQ(bonus[0].theta, 0.0);
-    ASSERT_DOUBLE_EQ(bonus[1].length, 3.0);
-    ASSERT_DOUBLE_EQ(bonus[1].theta, MathConst::MY_PI / 6.0);
-    ASSERT_DOUBLE_EQ(bonus[2].length, 2.0);
-    ASSERT_DOUBLE_EQ(bonus[2].theta, 0.0);
-    ASSERT_DOUBLE_EQ(bonus[3].length, 3.0);
-    ASSERT_DOUBLE_EQ(bonus[3].theta, MathConst::MY_PI / 6.0);
+    ASSERT_NEAR(bonus[0].length, 2.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].theta, 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].length, 3.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].theta, MathConst::MY_PI / 6.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].length, 2.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].theta, 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[3].length, 3.0, 1.0e-14);
+    ASSERT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, 1.0e-14);
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("reset_atom_ids");
@@ -2097,23 +2103,23 @@ TEST_F(AtomStyleTest, line)
     ASSERT_EQ(line[GETIDX(6)], -1);
     ASSERT_EQ(line[GETIDX(7)], 3);
     ASSERT_EQ(line[GETIDX(8)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(8)], 4.4);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(2)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(4)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(7)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(8)], 4.4, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(bonus[0].length, 2.0);
-    ASSERT_DOUBLE_EQ(bonus[0].theta, 0.0);
-    ASSERT_DOUBLE_EQ(bonus[1].length, 3.0);
-    ASSERT_DOUBLE_EQ(bonus[1].theta, MathConst::MY_PI / 6.0);
-    ASSERT_DOUBLE_EQ(bonus[2].length, 2.0);
-    ASSERT_DOUBLE_EQ(bonus[2].theta, 0.0);
-    ASSERT_DOUBLE_EQ(bonus[3].length, 3.0);
-    ASSERT_DOUBLE_EQ(bonus[3].theta, MathConst::MY_PI / 6.0);
+    ASSERT_NEAR(bonus[0].length, 2.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].theta, 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].length, 3.0, 1.0e-14);
+    ASSERT_NEAR(bonus[1].theta, MathConst::MY_PI / 6.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].length, 2.0, 1.0e-14);
+    ASSERT_NEAR(bonus[2].theta, 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[3].length, 3.0, 1.0e-14);
+    ASSERT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, 1.0e-14);
 }
 
 TEST_F(AtomStyleTest, tri)
@@ -2393,42 +2399,42 @@ TEST_F(AtomStyleTest, tri)
     auto radius = lmp->atom->radius;
     auto avec   = (AtomVecTri *)lmp->atom->avec;
     auto bonus  = avec->bonus;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14);
     ASSERT_EQ(type[GETIDX(1)], 1);
     ASSERT_EQ(type[GETIDX(2)], 1);
     ASSERT_EQ(type[GETIDX(3)], 2);
@@ -2441,18 +2447,18 @@ TEST_F(AtomStyleTest, tri)
     ASSERT_EQ(tri[GETIDX(4)], 3);
     ASSERT_EQ(tri[GETIDX(5)], -1);
     ASSERT_EQ(tri[GETIDX(6)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(1)], 0.5773502691896258);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(2)], 0.5773502691896258);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(3)], 0.8660254037844390);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(4)], 0.8660254037844390);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(1)], 0.5773502691896258, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(2)], 0.5773502691896258, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(3)], 0.8660254037844390, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(4)], 0.8660254037844390, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(5)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(6)], 0.5, 1.0e-14);
 
     ASSERT_NEAR(bonus[0].inertia[0], 0.072258416330334363, 1.0e-14);
     ASSERT_NEAR(bonus[0].inertia[1], 13.94589575227541, 1.0e-14);
@@ -2525,7 +2531,8 @@ TEST_F(AtomStyleTest, tri)
     lmp->input->one("write_restart test_atom_styles.restart");
     lmp->input->one("clear");
     lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 1 2 bbox");
+    lmp->input->one("change_box all triclinic");
+    lmp->input->one("replicate 1 1 2");
     if (!verbose) ::testing::internal::GetCapturedStdout();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri"));
     ASSERT_NE(lmp->atom->avec, nullptr);
@@ -2562,22 +2569,22 @@ TEST_F(AtomStyleTest, tri)
     ASSERT_EQ(tri[GETIDX(9)], 3);
     ASSERT_EQ(tri[GETIDX(11)], -1);
     ASSERT_EQ(tri[GETIDX(12)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(1)], 0.5773502691896258);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(3)], 0.8660254037844390);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(7)], 0.5773502691896258);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(9)], 0.8660254037844390);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(11)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(12)], 0.5);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(7)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(9)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(11)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(12)], 4.4, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(1)], 0.5773502691896258, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(3)], 0.8660254037844390, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(5)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(6)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(7)], 0.5773502691896258, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(9)], 0.8660254037844390, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(11)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(12)], 0.5, 1.0e-14);
 
     ASSERT_NEAR(bonus[0].inertia[0], 0.072258416330334363, 1.0e-14);
     ASSERT_NEAR(bonus[0].inertia[1], 13.94589575227541, 1.0e-14);
@@ -2973,60 +2980,60 @@ TEST_F(AtomStyleTest, body_nparticle)
     auto radius = lmp->atom->radius;
     auto angmom = lmp->atom->angmom;
     auto bonus  = avec->bonus;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14);
     ASSERT_EQ(type[GETIDX(1)], 1);
     ASSERT_EQ(type[GETIDX(2)], 1);
     ASSERT_EQ(type[GETIDX(3)], 2);
     ASSERT_EQ(type[GETIDX(4)], 2);
     ASSERT_EQ(type[GETIDX(5)], 3);
     ASSERT_EQ(type[GETIDX(6)], 3);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][2], 0.0);
+    ASSERT_NEAR(angmom[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(4)][2], 0.0, 1.0e-14);
 
     ASSERT_EQ(body[GETIDX(1)], 0);
     ASSERT_EQ(body[GETIDX(2)], 1);
@@ -3034,18 +3041,18 @@ TEST_F(AtomStyleTest, body_nparticle)
     ASSERT_EQ(body[GETIDX(4)], 3);
     ASSERT_EQ(body[GETIDX(5)], -1);
     ASSERT_EQ(body[GETIDX(6)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(1)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(2)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(3)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(4)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(1)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(2)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(3)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(4)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(5)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(6)], 0.5, 1.0e-14);
 
     ASSERT_NEAR(bonus[0].inertia[0], 2.0, 1.0e-14);
     ASSERT_NEAR(bonus[0].inertia[1], 2.0, 1.0e-14);
@@ -3145,60 +3152,60 @@ TEST_F(AtomStyleTest, body_nparticle)
     angmom = lmp->atom->angmom;
     avec   = (AtomVecBody *)lmp->atom->avec;
     bonus  = avec->bonus;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14);
     ASSERT_EQ(type[GETIDX(1)], 1);
     ASSERT_EQ(type[GETIDX(2)], 1);
     ASSERT_EQ(type[GETIDX(3)], 2);
     ASSERT_EQ(type[GETIDX(4)], 2);
     ASSERT_EQ(type[GETIDX(5)], 3);
     ASSERT_EQ(type[GETIDX(6)], 3);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][2], 0.0);
+    ASSERT_NEAR(angmom[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(angmom[GETIDX(4)][2], 0.0, 1.0e-14);
 
     ASSERT_EQ(body[GETIDX(1)], 0);
     ASSERT_EQ(body[GETIDX(2)], 1);
@@ -3206,18 +3213,18 @@ TEST_F(AtomStyleTest, body_nparticle)
     ASSERT_EQ(body[GETIDX(4)], 3);
     ASSERT_EQ(body[GETIDX(5)], -1);
     ASSERT_EQ(body[GETIDX(6)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(1)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(2)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(3)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(4)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(1)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(2)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(3)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(4)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(5)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(6)], 0.5, 1.0e-14);
 
     ASSERT_NEAR(bonus[0].inertia[0], 2.0, 1.0e-14);
     ASSERT_NEAR(bonus[0].inertia[1], 2.0, 1.0e-14);
@@ -3279,6 +3286,7 @@ TEST_F(AtomStyleTest, body_nparticle)
     lmp->input->one("write_restart test_atom_styles.restart");
     lmp->input->one("clear");
     lmp->input->one("read_restart test_atom_styles.restart");
+    lmp->input->one("comm_style tiled");
     lmp->input->one("replicate 1 1 2");
     if (!verbose) ::testing::internal::GetCapturedStdout();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
@@ -3317,22 +3325,22 @@ TEST_F(AtomStyleTest, body_nparticle)
     ASSERT_EQ(body[GETIDX(9)], 3);
     ASSERT_EQ(body[GETIDX(11)], -1);
     ASSERT_EQ(body[GETIDX(12)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(1)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(3)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(7)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(9)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(11)], 0.5);
-    ASSERT_DOUBLE_EQ(radius[GETIDX(12)], 0.5);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(7)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(9)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(11)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(12)], 4.4, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(1)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(3)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(5)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(6)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(7)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(9)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(11)], 0.5, 1.0e-14);
+    ASSERT_NEAR(radius[GETIDX(12)], 0.5, 1.0e-14);
     ASSERT_NEAR(bonus[0].inertia[0], 2.0, 1.0e-14);
     ASSERT_NEAR(bonus[0].inertia[1], 2.0, 1.0e-14);
     ASSERT_NEAR(bonus[0].inertia[2], 0.0, 1.0e-14);
@@ -3766,42 +3774,42 @@ TEST_F(AtomStyleTest, bond)
     bond_type = lmp->atom->bond_type;
     bond_atom = lmp->atom->bond_atom;
 
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14);
     ASSERT_EQ(type[GETIDX(1)], 1);
     ASSERT_EQ(type[GETIDX(2)], 1);
     ASSERT_EQ(type[GETIDX(3)], 2);
@@ -4328,42 +4336,42 @@ TEST_F(AtomStyleTest, angle)
     num_angle  = lmp->atom->num_angle;
     angle_type = lmp->atom->angle_type;
 
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14);
     ASSERT_EQ(type[GETIDX(1)], 1);
     ASSERT_EQ(type[GETIDX(2)], 1);
     ASSERT_EQ(type[GETIDX(3)], 2);
@@ -4779,83 +4787,83 @@ TEST_F(AtomStyleTest, full_ellipsoid)
 
     auto avec  = (AtomVecEllipsoid *)hybrid->styles[1];
     auto bonus = avec->bonus;
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
-    ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
-    ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
+    ASSERT_NEAR(x[GETIDX(1)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(1)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][0], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(2)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(3)][2], -0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(4)][2], 0.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][1], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(5)][2], -2.1, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][0], 2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][1], -2.0, 1.0e-14);
+    ASSERT_NEAR(x[GETIDX(6)][2], 2.1, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(1)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(2)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(3)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(4)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(5)][2], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][0], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][1], 0.0, 1.0e-14);
+    ASSERT_NEAR(v[GETIDX(6)][2], 0.0, 1.0e-14);
     ASSERT_EQ(type[GETIDX(1)], 1);
     ASSERT_EQ(type[GETIDX(2)], 1);
     ASSERT_EQ(type[GETIDX(3)], 2);
     ASSERT_EQ(type[GETIDX(4)], 2);
     ASSERT_EQ(type[GETIDX(5)], 3);
     ASSERT_EQ(type[GETIDX(6)], 3);
-    ASSERT_DOUBLE_EQ(q[GETIDX(1)], -0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(2)], 0.5);
-    ASSERT_DOUBLE_EQ(q[GETIDX(3)], -1.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(4)], 1.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(5)], 2.0);
-    ASSERT_DOUBLE_EQ(q[GETIDX(6)], -2.0);
+    ASSERT_NEAR(q[GETIDX(1)], -0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(2)], 0.5, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(3)], -1.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(4)], 1.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(5)], 2.0, 1.0e-14);
+    ASSERT_NEAR(q[GETIDX(6)], -2.0, 1.0e-14);
     ASSERT_EQ(ellipsoid[GETIDX(1)], 0);
     ASSERT_EQ(ellipsoid[GETIDX(2)], 1);
     ASSERT_EQ(ellipsoid[GETIDX(3)], 2);
     ASSERT_EQ(ellipsoid[GETIDX(4)], 3);
     ASSERT_EQ(ellipsoid[GETIDX(5)], -1);
     ASSERT_EQ(ellipsoid[GETIDX(6)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(2)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(4)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.55);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
-    ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
+    ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[2], 0.55, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14);
+    ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14);
     ASSERT_NEAR(bonus[1].quat[0], sqrt(0.5), 1.0e-14);
     ASSERT_NEAR(bonus[1].quat[1], 0.0, 1.0e-14);
     ASSERT_NEAR(bonus[1].quat[2], sqrt(0.5), 1.0e-14);
@@ -4918,27 +4926,27 @@ TEST_F(AtomStyleTest, full_ellipsoid)
     ASSERT_EQ(ellipsoid[GETIDX(9)], 3);
     ASSERT_EQ(ellipsoid[GETIDX(11)], -1);
     ASSERT_EQ(ellipsoid[GETIDX(12)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(7)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(9)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(11)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(12)], 4.4, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.55);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55);
+    ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[2], 0.55, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14);
     ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14);
     ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14);
     ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14);
@@ -4984,27 +4992,27 @@ TEST_F(AtomStyleTest, full_ellipsoid)
     ASSERT_EQ(ellipsoid[GETIDX(6)], -1);
     ASSERT_EQ(ellipsoid[GETIDX(7)], 3);
     ASSERT_EQ(ellipsoid[GETIDX(8)], -1);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 2.4);
-    ASSERT_DOUBLE_EQ(rmass[GETIDX(8)], 4.4);
+    ASSERT_NEAR(rmass[GETIDX(1)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(2)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(3)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(4)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(5)], 4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(6)], 4.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(7)], 2.4, 1.0e-14);
+    ASSERT_NEAR(rmass[GETIDX(8)], 4.4, 1.0e-14);
 
-    ASSERT_DOUBLE_EQ(bonus[0].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[0].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[1].shape[2], 0.55);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[0], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[1], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[2].shape[2], 0.5);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4);
-    ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55);
+    ASSERT_NEAR(bonus[0].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[0].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[1].shape[2], 0.55, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[0], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[1], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[2].shape[2], 0.5, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[0], 1.5, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[1], 0.4, 1.0e-14);
+    ASSERT_NEAR(bonus[3].shape[2], 0.55, 1.0e-14);
     ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14);
     ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14);
     ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14);

From 6b1191b1c024c1b9534c218402460034c6631bdc Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Wed, 5 Aug 2020 18:59:33 -0600
Subject: [PATCH 081/122] Forgot to update saving buffer size

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

diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index 85371d9e34..80ffee2ded 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -280,7 +280,7 @@ int FixStore::pack_restart(int i, double *buf)
     return 1;
   }
 
-  buf[0] = ubuf(nvalues+1).d;
+  buf[0] = nvalues+1;
   if (vecflag) buf[1] = vstore[i];
   else
     for (int m = 0; m < nvalues; m++)

From 89694d3f8ee7d0d6efecad57e437955cc6853d98 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 11:45:00 -0400
Subject: [PATCH 082/122] small tweak

---
 src/USER-OMP/pppm_tip4p_omp.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/USER-OMP/pppm_tip4p_omp.cpp
index 6b3316943e..21e865b944 100644
--- a/src/USER-OMP/pppm_tip4p_omp.cpp
+++ b/src/USER-OMP/pppm_tip4p_omp.cpp
@@ -351,7 +351,7 @@ void PPPMTIP4POMP::particle_map()
   const double boxloz = boxlo[2];
   const int nlocal = atom->nlocal;
 
-  if (!std::isfinite(boxlo[0]) || !std::isfinite(boxlo[1]) || !std::isfinite(boxlo[2]))
+  if (!std::isfinite(boxlox) || !std::isfinite(boxloy) || !std::isfinite(boxloz))
     error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
 
   int flag = 0;

From e7774548885314ec6d5ec62b07b3c26c7e3dc040 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 14:42:15 -0400
Subject: [PATCH 083/122] add unittest for pppm/tip4p with kspace_modify diff
 ad and fix related bug in pppm/tip4p/omp

---
 src/KSPACE/pppm_tip4p.cpp                     |  1 -
 src/USER-OMP/pppm_tip4p_omp.cpp               |  6 +-
 .../tests/kspace-pppm_tip4p_ad.yaml           | 91 +++++++++++++++++++
 3 files changed, 94 insertions(+), 4 deletions(-)
 create mode 100644 unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml

diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp
index e2019d3f83..ac36e25b64 100644
--- a/src/KSPACE/pppm_tip4p.cpp
+++ b/src/KSPACE/pppm_tip4p.cpp
@@ -322,7 +322,6 @@ void PPPMTIP4P::fieldforce_ad()
         }
       }
     }
-
     ekx *= hx_inv;
     eky *= hy_inv;
     ekz *= hz_inv;
diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/USER-OMP/pppm_tip4p_omp.cpp
index 21e865b944..8bd9805f01 100644
--- a/src/USER-OMP/pppm_tip4p_omp.cpp
+++ b/src/USER-OMP/pppm_tip4p_omp.cpp
@@ -687,19 +687,19 @@ void PPPMTIP4POMP::fieldforce_ad()
       const double qi = q[i];
       const double qfactor = qqrd2e * scale * qi;
 
-      s1 = x[i].x*hx_inv;
+      s1 = xM.x*hx_inv;
       sf = sf_coeff[0]*sin(MY_2PI*s1);
       sf += sf_coeff[1]*sin(MY_4PI*s1);
       sf *= 2.0*qi;
       const double fx = qfactor*(ekx - sf);
 
-      s2 = x[i].y*hy_inv;
+      s2 = xM.y*hy_inv;
       sf = sf_coeff[2]*sin(MY_2PI*s2);
       sf += sf_coeff[3]*sin(MY_4PI*s2);
       sf *= 2.0*qi;
       const double fy = qfactor*(eky - sf);
 
-      s3 = x[i].z*hz_inv;
+      s3 = xM.z*hz_inv;
       sf = sf_coeff[4]*sin(MY_2PI*s3);
       sf += sf_coeff[5]*sin(MY_4PI*s3);
       sf *= 2.0*qi;
diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml
new file mode 100644
index 0000000000..798e52aa22
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml
@@ -0,0 +1,91 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 23:55:16 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  pair tip4p/long
+  kspace pppm/tip4p
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm/tip4p 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify diff ad
+input_file: in.fourmol
+pair_style: tip4p/long 5 2 5 1 0.15 10.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.0609973696724209e-01  6.3417678632279470e-02  2.0370309301949294e-01
+    2  2.1108912197365223e-01 -2.6860872989962176e-01 -1.0259915019864176e-01
+    3 -3.1999170523463502e-02 -8.5810126725330733e-03  1.9053716562649370e-02
+    4  1.6015922131064808e-01  2.0043011110608477e-02 -6.9102322253337470e-02
+    5  1.4369083372441679e-01  6.8657422619907760e-02 -4.1996598412535079e-02
+    6  4.5021875316559007e-01  4.3405524027865033e-01 -6.5927420995352248e-01
+    7 -2.6428890757314655e-01 -4.1582626198235578e-01  3.6692014025967074e-01
+    8  1.1786941545585178e-02 -6.6522481048377391e-01  3.6444042030519974e-01
+    9  7.1516985810502295e-02  3.4486254140481082e-01  8.5718416595095201e-03
+   10 -7.2928378426283177e-02  1.2460692593056817e-01 -2.0588668289567021e-02
+   11 -1.0862522812185589e-01  1.7071709146751679e-01 -5.0793280888718748e-02
+   12  4.8638282063181637e-01 -4.8014885038496141e-01  8.6590738427800421e-02
+   13 -1.5505320474685988e-01  1.3671530076588628e-01  2.3592411812240186e-03
+   14 -1.7699392022831739e-01  1.4730256625069910e-01 -5.8529346772700280e-03
+   15 -1.4806087286747094e-01  1.0170752306476480e-01 -2.7457516193855846e-02
+   16 -4.8967646514916641e-01  5.2897029885123636e-01  5.3523798799413058e-01
+   17  2.9800077560472255e-01 -4.4973302880835048e-01 -7.8159874634204041e-01
+   18  7.5237101814143525e-01  1.5815489939899579e+00 -1.4822955748170463e+00
+   19 -2.6546764665252903e-01 -7.9402375943036785e-01  8.2519011843178069e-01
+   20 -4.0033733824598006e-01 -7.3110699881668950e-01  7.7264666948712701e-01
+   21  2.7222781110249972e-01  2.3607050917531791e-01 -4.3888557949981372e-01
+   22 -1.5293680591103528e-01  1.6920020978049774e-02  2.4538809960500610e-01
+   23 -1.6410241927694583e-01 -1.6108568919717309e-01  2.0037855975747618e-01
+   24  1.6316129541372582e-01  1.0184180991487066e+00 -3.8152374260882818e-03
+   25  9.7468571318119493e-02 -3.5996040698800125e-01  8.8572257829386034e-02
+   26 -2.5581220860794185e-01 -6.1930198380768031e-01 -5.9414907731894548e-02
+   27 -5.8399922613152733e-01  8.8707349042340389e-01 -5.8766403778523779e-01
+   28  4.3689370345937567e-01 -5.0300321110150226e-01  3.5872126584384134e-01
+   29  2.2147107722307835e-01 -4.2408403638669800e-01  2.5428723560307276e-01
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -4.9169914613431592e-01  6.7997920050194199e-02  2.2623383672643488e-01
+    2  1.9662077507733330e-01 -2.7643487674976808e-01 -1.1684697891775864e-01
+    3 -3.1731808112435901e-02 -8.3304467631378151e-03  2.0089145948949262e-02
+    4  1.6104256598384725e-01  1.8736491742620355e-02 -7.2828493400390035e-02
+    5  1.4164863206476919e-01  6.8101211822455932e-02 -4.6617939788228396e-02
+    6  4.4555180488673507e-01  4.2756820712442201e-01 -6.9051991352770647e-01
+    7 -2.6492445079748889e-01 -4.1938040663052750e-01  3.8898802880061778e-01
+    8  2.1613052018595914e-02 -6.6125343076589438e-01  3.9535515818401795e-01
+    9  6.3266560453393808e-02  3.3967763982182431e-01 -9.5405421432656901e-03
+   10 -7.4149413409406881e-02  1.2528101465822972e-01 -2.4756438866316968e-02
+   11 -1.0999128327485538e-01  1.7375463770673932e-01 -5.4513824426925657e-02
+   12  4.9105980405634592e-01 -4.7895221606618338e-01  1.0428130468315985e-01
+   13 -1.5654729035965687e-01  1.3679823195043586e-01 -2.7177477266231722e-03
+   14 -1.7832005880591525e-01  1.4827465594000525e-01 -1.0223721243510290e-02
+   15 -1.4827914754362725e-01  1.0003606409278655e-01 -3.4640011105472331e-02
+   16 -4.9694811561602409e-01  5.3352592094875484e-01  5.1675075189553876e-01
+   17  3.0344155004672346e-01 -4.4468039569325313e-01 -7.6316001514770304e-01
+   18  7.9522259349682634e-01  1.6337008746217103e+00 -1.4279063400181227e+00
+   19 -2.7724473510685060e-01 -8.1007831068691605e-01  8.0594909755393818e-01
+   20 -4.2626319819918906e-01 -7.5982091335740598e-01  7.4594860012079511e-01
+   21  2.7427921443549935e-01  1.8490068491378825e-01 -4.1046634834289392e-01
+   22 -1.5091923490743370e-01  4.2362817775523177e-02  2.3291779248985928e-01
+   23 -1.6518632393205790e-01 -1.4164085789464748e-01  1.8671202773207501e-01
+   24  1.7053752099683134e-01  9.9282053381476254e-01 -2.0441794236461730e-03
+   25  8.7008066732104497e-02 -3.4906286742648746e-01  8.3049569406081797e-02
+   26 -2.5353057942738516e-01 -6.0440650116543870e-01 -6.0881648119415641e-02
+   27 -5.8743488479576655e-01  8.8374880166299707e-01 -5.6114713938828464e-01
+   28  4.3828834408532447e-01 -4.9876261630775209e-01  3.4400454287100152e-01
+   29  2.2367504724476936e-01 -4.2400542238164074e-01  2.3923458695079153e-01
+...

From e93e49a7773d144d0468025751853d5ea80e4fc6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 15:30:52 -0400
Subject: [PATCH 084/122] restore printing alphabetically sorted lists of
 missing styles

---
 unittest/force-styles/check_tests.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/unittest/force-styles/check_tests.py b/unittest/force-styles/check_tests.py
index 9adc66044e..e145b867d6 100755
--- a/unittest/force-styles/check_tests.py
+++ b/unittest/force-styles/check_tests.py
@@ -163,7 +163,7 @@ def check_tests(name,styles,yaml,search,skip=()):
     total = len(styles)
     num_tests = total - num_missing
     print(f"\nTests available for {name} styles: {num_tests} of {total}")
-    print("No tests for: ", list(missing))
+    print("No tests for: ", sorted(missing))
     return num_missing
 
 counter = 0

From ad9483343cd49cb46fd9e2b536fcf725893ef61a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 15:49:31 -0400
Subject: [PATCH 085/122] reformat pair_coeff section

---
 .../tests/mol-pair-born_coul_long_cs.yaml     | 32 +++++++++----------
 .../tests/mol-pair-born_coul_table_cs.yaml    | 32 +++++++++----------
 2 files changed, 32 insertions(+), 32 deletions(-)

diff --git a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml
index e61cf9a095..b8b94b4ff3 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml
@@ -14,22 +14,22 @@ post_commands: ! |
   kspace_modify compute no
 input_file: in.fourmol
 pair_style: born/coul/long/cs 8.0
-pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
-  141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
-  4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
-  403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
-  0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
-  17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
-  0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
-  12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
-  1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n"
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
 extract: ! |
   cut_coul 0
 natoms: 29
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
index 2efbaa0d17..4383c55a1c 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
@@ -14,22 +14,22 @@ post_commands: ! |
   kspace_modify compute no
 input_file: in.fourmol
 pair_style: born/coul/long/cs 8.0
-pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
-  141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
-  4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
-  403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
-  0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
-  17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
-  0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
-  12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
-  1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n"
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
 extract: ! |
   cut_coul 0
 natoms: 29

From 0d677321d87b1ff241e06e0d26790bc6d44ee35c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 15:50:31 -0400
Subject: [PATCH 086/122] more tests for coreshell

---
 .../tests/mol-pair-born_coul_dsf_cs.yaml      |  98 +++++++++++++++++
 .../tests/mol-pair-born_coul_wolf_cs.yaml     |  98 +++++++++++++++++
 .../tests/mol-pair-buck_coul_table_cs.yaml    | 103 ++++++++++++++++++
 3 files changed, 299 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml

diff --git a/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml
new file mode 100644
index 0000000000..4cad77686c
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml
@@ -0,0 +1,98 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 15:40:58 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair born/coul/dsf/cs
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: born/coul/dsf/cs 0.25 8.0
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+extract: ! ""
+natoms: 29
+init_vdwl: 225.01325775005
+init_coul: -116.262182085427
+init_stress: ! |2-
+   4.6548476353031594e+02  4.5051121181207020e+02  7.8830780607527242e+02 -1.0070292272125850e+02  3.7932502866866969e+01  1.0553864562325985e+02
+init_forces: ! |2
+    1 -4.4641074718374796e+00  6.5654664922425383e+01  8.4289201975265982e+01
+    2  4.0311842353028624e+01  3.0257535401299727e+01 -4.9096930370239420e+01
+    3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
+    4 -5.4326075691646452e+00  1.4750070332641836e+00 -4.1453377417337594e+00
+    5 -2.1840552105120996e+00 -2.0820945236498694e+00  7.8504362907775436e+00
+    6 -1.3458475468447563e+02  1.4573608496561206e+02  1.3350063946264041e+02
+    7  3.1172252284802044e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
+    8  7.7977506904524754e+00 -8.5382231680036949e+00  6.6109004772120187e+01
+    9  1.9941491302607346e+01  1.3989277582182677e+01  8.2015176223230995e+01
+   10  9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
+   11 -2.4897126629767046e+00 -2.8321358843182951e+00 -7.0356961622427345e+00
+   12  1.4309767269332680e+01  5.0245809380075501e+00 -3.2735260664726580e+00
+   13  5.5540753662653000e+00 -2.2023993732628737e+00 -3.0618787941595627e-01
+   14 -3.4645291929560251e+00  9.0208906948568557e-01 -6.1598725549849496e+00
+   15  1.6497973196839805e-01  5.7610138437210674e+00  1.0388423002469940e+00
+   16  7.5198550890136460e+01 -5.8250369682046070e+01 -1.7473483250665458e+02
+   17 -7.2047911016472369e+01  5.3986247830551847e+01  1.8071845329505265e+02
+   18  5.4865434693949500e-01  5.4795093909080101e+00 -8.4742180617754297e+00
+   19  1.9220633751034331e+00 -1.0885665726844067e+00  5.9236082764536580e+00
+   20 -2.9954564482234325e+00 -4.2803216032204601e+00  4.4747365104553127e+00
+   21 -1.6525887219216475e+01 -1.6791180321860896e+01  5.2088959037553678e+01
+   22 -2.7794558712527092e+01 -7.9035624631990213e+00 -4.0215539211939507e+01
+   23  4.3840858038837126e+01  2.5199748035048120e+01 -1.1304867969464665e+01
+   24  9.7024935924746742e+00 -4.6652912712429462e+01  2.5828050400755373e+01
+   25 -3.8034229076586556e+01  3.3184478584168566e+00 -3.1022383460045887e+01
+   26  2.7759257897664870e+01  4.3090577628647004e+01  4.5508599095678770e+00
+   27  9.4540809516248068e+00 -5.0442863407123852e+01  1.9202978230103980e+01
+   28 -4.2634181882990454e+01  1.5556514661238053e+01 -2.8124333709589369e+01
+   29  3.3595845049033741e+01  3.4856379135410293e+01  8.9087361003241199e+00
+run_vdwl: 158.434782247931
+run_coul: -114.493744545081
+run_stress: ! |2-
+   3.6457599858106323e+02  3.5447775569312563e+02  5.1484466370895007e+02 -9.2184537777848647e+01  3.3327026119667003e+01  7.7318576297238295e+01
+run_forces: ! |2
+    1  3.3128565928816736e+00  5.4462232338907675e+01  5.7819825620081382e+01
+    2  2.4741711089801676e+01  1.7215897652018715e+01 -3.0619730806082021e+01
+    3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
+    4 -5.2186950995461077e+00  1.5388493910159622e+00 -4.0518642704153489e+00
+    5 -1.9740472219907386e+00 -1.6710869413430212e+00  7.2060846542775732e+00
+    6 -9.7531884089785336e+01  9.9793556580413593e+01  5.2098481038771901e+01
+    7  4.1240901037470978e+00 -2.6627630139738919e+01 -1.3429437375227437e+02
+    8  4.0961464557336393e+00 -1.6859216412227742e+00  5.7786048678057334e+01
+    9  1.3898962563226151e+01  6.1784815300352385e+00  5.3698406201380600e+01
+   10  6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382065e+01
+   11 -2.6886774410153995e+00 -2.5516346181388614e+00 -6.9603326359120121e+00
+   12  1.3657116374147838e+01  5.0998174536259011e+00 -3.8311422196898803e+00
+   13  5.2106464538019850e+00 -1.9694276886777915e+00 -3.1806000271177143e-01
+   14 -3.2502839177058052e+00  7.6870953022794242e-01 -5.2552653229769204e+00
+   15  2.5381417765419339e-03  5.5670489097503530e+00  1.0731442832077982e+00
+   16  4.7451100017037810e+01 -4.0685593584410093e+01 -9.5760224948203970e+01
+   17 -4.3207417432057618e+01  3.4918390165235508e+01  1.0330298136883876e+02
+   18 -7.8633626956610705e-02  5.1621863754062458e+00 -7.8408453675787255e+00
+   19  2.3491071350704815e+00 -8.8427683425379833e-01  5.9940920406682379e+00
+   20 -2.9045058075719248e+00 -4.1696098186895840e+00  3.9210010976007874e+00
+   21 -1.1670443819074521e+01 -1.0138720509131051e+01  3.5558210752504820e+01
+   22 -1.9698153723974421e+01 -6.0607216096940499e+00 -2.7508478755382473e+01
+   23  3.0835222734122727e+01  1.6748088264051564e+01 -7.4052523774694459e+00
+   24  9.4619363908432437e+00 -3.3810430721396280e+01  2.0200434023345363e+01
+   25 -3.0551295230862227e+01  1.9603242823861462e+00 -2.4994048576690659e+01
+   26  2.0444751175621061e+01  3.1599870621201820e+01  4.0782746097595677e+00
+   27  6.0377133407499386e+00 -3.4167133913114682e+01  1.2057831650379896e+01
+   28 -2.9188933983003132e+01  1.0118794842901607e+01 -1.8843451954617606e+01
+   29  2.3619323491389739e+01  2.4015398350159305e+01  6.7599228374505618e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml
new file mode 100644
index 0000000000..bcf298579a
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml
@@ -0,0 +1,98 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 15:40:59 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair born/coul/wolf/cs
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: born/coul/wolf/cs 0.25 8.0
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+extract: ! ""
+natoms: 29
+init_vdwl: 225.01325775005
+init_coul: -115.714526063965
+init_stress: ! |2-
+   4.6548476353031594e+02  4.5051121181207009e+02  7.8830780607527231e+02 -1.0070292272125855e+02  3.7932502866866884e+01  1.0553864562325978e+02
+init_forces: ! |2
+    1 -4.4641074718374725e+00  6.5654664922425383e+01  8.4289201975265982e+01
+    2  4.0311842353028624e+01  3.0257535401299727e+01 -4.9096930370239420e+01
+    3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
+    4 -5.4326075691646443e+00  1.4750070332641836e+00 -4.1453377417337585e+00
+    5 -2.1840552105120996e+00 -2.0820945236498698e+00  7.8504362907775436e+00
+    6 -1.3458475468447566e+02  1.4573608496561206e+02  1.3350063946264041e+02
+    7  3.1172252284802022e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
+    8  7.7977506904524736e+00 -8.5382231680036966e+00  6.6109004772120187e+01
+    9  1.9941491302607346e+01  1.3989277582182680e+01  8.2015176223230981e+01
+   10  9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
+   11 -2.4897126629767046e+00 -2.8321358843182929e+00 -7.0356961622427328e+00
+   12  1.4309767269332687e+01  5.0245809380075501e+00 -3.2735260664726580e+00
+   13  5.5540753662652991e+00 -2.2023993732628724e+00 -3.0618787941595521e-01
+   14 -3.4645291929560260e+00  9.0208906948568457e-01 -6.1598725549849505e+00
+   15  1.6497973196839777e-01  5.7610138437210665e+00  1.0388423002469944e+00
+   16  7.5198550890136474e+01 -5.8250369682046085e+01 -1.7473483250665461e+02
+   17 -7.2047911016472383e+01  5.3986247830551854e+01  1.8071845329505268e+02
+   18  5.4865434693948656e-01  5.4795093909080022e+00 -8.4742180617754261e+00
+   19  1.9220633751034335e+00 -1.0885665726844072e+00  5.9236082764536597e+00
+   20 -2.9954564482234232e+00 -4.2803216032204512e+00  4.4747365104553065e+00
+   21 -1.6525887219216497e+01 -1.6791180321860907e+01  5.2088959037553686e+01
+   22 -2.7794558712527092e+01 -7.9035624631990222e+00 -4.0215539211939507e+01
+   23  4.3840858038837148e+01  2.5199748035048131e+01 -1.1304867969464670e+01
+   24  9.7024935924746885e+00 -4.6652912712429405e+01  2.5828050400755362e+01
+   25 -3.8034229076586527e+01  3.3184478584168597e+00 -3.1022383460045873e+01
+   26  2.7759257897664831e+01  4.3090577628646948e+01  4.5508599095678681e+00
+   27  9.4540809516247997e+00 -5.0442863407123895e+01  1.9202978230103980e+01
+   28 -4.2634181882990461e+01  1.5556514661238062e+01 -2.8124333709589376e+01
+   29  3.3595845049033763e+01  3.4856379135410322e+01  8.9087361003241234e+00
+run_vdwl: 158.434782247931
+run_coul: -113.929272955805
+run_stress: ! |2-
+   3.6457599858106312e+02  3.5447775569312569e+02  5.1484466370894995e+02 -9.2184537777848661e+01  3.3327026119666925e+01  7.7318576297238266e+01
+run_forces: ! |2
+    1  3.3128565928816638e+00  5.4462232338907683e+01  5.7819825620081396e+01
+    2  2.4741711089801687e+01  1.7215897652018725e+01 -3.0619730806082039e+01
+    3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
+    4 -5.2186950995461068e+00  1.5388493910159624e+00 -4.0518642704153480e+00
+    5 -1.9740472219907381e+00 -1.6710869413430212e+00  7.2060846542775732e+00
+    6 -9.7531884089785322e+01  9.9793556580413565e+01  5.2098481038771915e+01
+    7  4.1240901037471023e+00 -2.6627630139738915e+01 -1.3429437375227437e+02
+    8  4.0961464557336216e+00 -1.6859216412227556e+00  5.7786048678057305e+01
+    9  1.3898962563226153e+01  6.1784815300352367e+00  5.3698406201380600e+01
+   10  6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382061e+01
+   11 -2.6886774410154004e+00 -2.5516346181388623e+00 -6.9603326359120139e+00
+   12  1.3657116374147842e+01  5.0998174536259002e+00 -3.8311422196898794e+00
+   13  5.2106464538019868e+00 -1.9694276886777924e+00 -3.1806000271177137e-01
+   14 -3.2502839177058052e+00  7.6870953022794231e-01 -5.2552653229769231e+00
+   15  2.5381417765425567e-03  5.5670489097503548e+00  1.0731442832077982e+00
+   16  4.7451100017037810e+01 -4.0685593584410100e+01 -9.5760224948203970e+01
+   17 -4.3207417432057625e+01  3.4918390165235508e+01  1.0330298136883876e+02
+   18 -7.8633626956618755e-02  5.1621863754062369e+00 -7.8408453675787166e+00
+   19  2.3491071350704882e+00 -8.8427683425379233e-01  5.9940920406682432e+00
+   20 -2.9045058075719221e+00 -4.1696098186895822e+00  3.9210010976007812e+00
+   21 -1.1670443819074549e+01 -1.0138720509131064e+01  3.5558210752504799e+01
+   22 -1.9698153723974411e+01 -6.0607216096940473e+00 -2.7508478755382452e+01
+   23  3.0835222734122745e+01  1.6748088264051574e+01 -7.4052523774694468e+00
+   24  9.4619363908432472e+00 -3.3810430721396251e+01  2.0200434023345355e+01
+   25 -3.0551295230862216e+01  1.9603242823861455e+00 -2.4994048576690645e+01
+   26  2.0444751175621047e+01  3.1599870621201791e+01  4.0782746097595632e+00
+   27  6.0377133407499599e+00 -3.4167133913114647e+01  1.2057831650379899e+01
+   28 -2.9188933983003132e+01  1.0118794842901602e+01 -1.8843451954617603e+01
+   29  2.3619323491389721e+01  2.4015398350159277e+01  6.7599228374505573e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml
new file mode 100644
index 0000000000..0fb00390f0
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml
@@ -0,0 +1,103 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 15:41:17 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair buck/coul/long/cs
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify table 16
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: buck/coul/long/cs 8.0
+pair_coeff: ! |
+  1 1 170339.505032359 0.166879344173798 13.642356513989
+  1 2 85988.1490021027 0.116722557424471 0.80085535265993
+  1 3 169866.420176425 0.190286500706475 29.9623467274028
+  1 4 147160.913151695 0.186942613268455 23.3320434749744
+  1 5 147160.913151695 0.186942613268455 23.3320434749744
+  2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
+  2 3 85535.686235147 0.140128612516736 2.39406114840173
+  2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
+  2 5 74124.142292174 0.136784828511181 1.79395952625758
+  3 3 169504.649065961 0.213692863412526 60.0617510100503
+  3 4 146835.114678908 0.210349185259049 47.3225728524629
+  3 5 146835.114678908 0.210349185259049 47.3225728524629
+  4 4 127198.698386798 0.207005479340455 37.2289658745028
+  4 5 127198.698386798 0.207005479340455 37.2289658745028
+  5 5 127198.698386798 0.207005479340455 37.2289658745028
+extract: ! ""
+natoms: 29
+init_vdwl: 143.749538808183
+init_coul: 225.821984927182
+init_stress: ! |2-
+   2.6268462974492968e+02  2.4453040393552541e+02  4.2238514060239214e+02 -4.9838161454365292e+01  2.3794926056854369e+01  5.6299162695298399e+01
+init_forces: ! |2
+    1 -1.4474100521931734e+00  3.7999179450014772e+01  4.9063406557889500e+01
+    2  2.3385022495157987e+01  1.6548235144847698e+01 -2.9130926039474712e+01
+    3 -1.9509489550735033e+01 -5.0839327648435770e+01 -2.0151992745211167e+01
+    4 -4.2902698972297442e+00  1.1246088489731383e+00 -3.2386592624453137e+00
+    5 -1.8673394141543302e+00 -1.5566611881491335e+00  6.0081950212154283e+00
+    6 -6.9623881283005630e+01  7.3169304364979581e+01  6.3504463501478554e+01
+    7  2.4975435761884730e-02 -2.0564775327035175e+01 -1.2606742324039315e+02
+    8  1.1999191074770632e+00 -1.8702577279588799e+00  3.7422567833947625e+01
+    9  1.2011011222165862e+01  5.3887637616050990e+00  4.7397757726024381e+01
+   10  4.8240765501162777e+01 -6.2509801594788435e+01 -1.8154762950889072e+01
+   11 -2.0864928065846824e+00 -1.9911619911750849e+00 -5.4829373375012489e+00
+   12  1.1614106788360564e+01  3.5496522897555636e+00 -2.2649464909357775e+00
+   13  4.3603063344542710e+00 -1.7673749967279453e+00 -2.5815690339563580e-01
+   14 -2.8755555552744765e+00  7.2403083986741390e-01 -4.7878692303651871e+00
+   15  2.4918576379886440e-01  4.4128463923329182e+00  6.2377962512772278e-01
+   16  4.0306846127199627e+01 -3.2805119918096594e+01 -8.8341499296477650e+01
+   17 -3.8536200831190357e+01  3.0773684507253115e+01  9.2201619088812706e+01
+   18  3.5425642758390541e-01  4.7680398295217046e+00 -7.8547870198537453e+00
+   19  1.9901533408854648e+00 -7.2128361459991974e-01  5.5218494671751186e+00
+   20 -2.9133357222363214e+00 -3.9874246613858055e+00  4.1253536765779346e+00
+   21 -8.8844189331014825e+00 -8.3728544079059777e+00  2.7527608861379122e+01
+   22 -1.5742538708198508e+01 -4.8230900934273357e+00 -2.1626112497090229e+01
+   23  2.4211637786695405e+01  1.3610529407684473e+01 -5.3978715345982025e+00
+   24  5.3555857507560400e+00 -2.4300741057279755e+01  1.3582578590277270e+01
+   25 -2.1457608977791121e+01  1.0103873657475164e+00 -1.7196007023742986e+01
+   26  1.5538206439792107e+01  2.3034585733444043e+01  2.9963429380141822e+00
+   27  4.6275334941967543e+00 -2.6304805910222296e+01  9.9375838993500700e+00
+   28 -2.3342806294704374e+01  7.6604309199589586e+00 -1.5178345228324231e+01
+   29  1.9107836010950663e+01  1.8640401281202131e+01  5.2191900134286620e+00
+run_vdwl: 121.726020551997
+run_coul: 226.519891527114
+run_stress: ! |2-
+   2.3590213320105298e+02  2.1786398072409648e+02  3.4555765831337095e+02 -4.8490232761656124e+01  2.2044798503485261e+01  5.0730484185008791e+01
+run_forces: ! |2
+    1  1.5698351611194183e+00  3.4705553776289968e+01  4.0148494651537312e+01
+    2  1.8094878098906385e+01  1.2213631773040380e+01 -2.2605064731153583e+01
+    3 -1.8970349854476876e+01 -4.2047723222875746e+01 -1.6680481370294771e+01
+    4 -4.0730430941125020e+00  1.1077152158174526e+00 -3.1425820973356440e+00
+    5 -1.7469084162435471e+00 -1.3413000117496374e+00  5.6286883327968571e+00
+    6 -5.9373581582284892e+01  6.0904872991287156e+01  4.0745561282511730e+01
+    7  9.5244044268409656e-01 -1.6629783269354995e+01 -9.4751675379705475e+01
+    8 -5.2493263464385931e-02  8.2699080659578028e-01  3.5936462900284091e+01
+    9  1.0123266774078781e+01  2.3916821855713142e+00  3.8071799624151225e+01
+   10  4.2031045467708729e+01 -5.5269901926409460e+01 -1.7617529988444300e+01
+   11 -2.0952561704599284e+00 -1.6935809829444961e+00 -5.1512425273817612e+00
+   12  1.1255683037659663e+01  3.5014137616697600e+00 -2.7019801840306688e+00
+   13  4.1367924272221339e+00 -1.6074669601497877e+00 -2.5938612593137478e-01
+   14 -2.7211641736513119e+00  6.2995908596480965e-01 -4.1812670667980667e+00
+   15  1.3850192107718087e-01  4.3143680324661409e+00  6.6656344056949879e-01
+   16  3.2834766603049488e+01 -2.8386833646881232e+01 -6.7144587837832404e+01
+   17 -3.0854760806896543e+01  2.6148953355815848e+01  7.1307051071989193e+01
+   18 -2.1756644257912217e-01  4.3443558484688607e+00 -7.4141063956992026e+00
+   19  2.4152819132912429e+00 -4.3994318940508109e-01  5.6617857267410594e+00
+   20 -2.8256177155624167e+00 -3.8503357047228968e+00  3.6226757330654120e+00
+   21 -7.7979060759600456e+00 -6.3680972163068592e+00  2.2973713283248994e+01
+   22 -1.3550758515675300e+01 -4.3873066049378355e+00 -1.8044489585951414e+01
+   23  2.0908999210401618e+01  1.1185895163314989e+01 -4.3920100694955240e+00
+   24  6.0257606039077398e+00 -2.1770291575230864e+01  1.2877129718840269e+01
+   25 -2.0654141227382446e+01  6.5561755638050379e-01 -1.6655672718417502e+01
+   26  1.4031297826602067e+01  2.0860814734922215e+01  3.1333927179461671e+00
+   27  4.0575768351367785e+00 -2.1951953181136162e+01  7.9047129234045492e+00
+   28 -1.9856080995920323e+01  6.2813004282678371e+00 -1.2674007240243292e+01
+   29  1.6213502011824300e+01  1.5671392776232038e+01  4.7380519116286353e+00
+...

From 8826ea91e28de3016b856732c614bb0de5113a3d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 16:09:21 -0400
Subject: [PATCH 087/122] inherited single function doesn't match, we need to
 set single_enable to 0

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

diff --git a/src/CORESHELL/pair_buck_coul_long_cs.cpp b/src/CORESHELL/pair_buck_coul_long_cs.cpp
index 1392ec1880..dd43f7f4bd 100644
--- a/src/CORESHELL/pair_buck_coul_long_cs.cpp
+++ b/src/CORESHELL/pair_buck_coul_long_cs.cpp
@@ -42,6 +42,7 @@ PairBuckCoulLongCS::PairBuckCoulLongCS(LAMMPS *lmp) : PairBuckCoulLong(lmp)
 {
   ewaldflag = pppmflag = 1;
   writedata = 1;
+  single_enable = 0;
   ftable = NULL;
 }
 

From dae97e1151c04f26c4bb950a6ccb6d1599b897fa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 16:09:36 -0400
Subject: [PATCH 088/122] add tabulation for long-range coulomb

---
 src/USER-OMP/pair_buck_coul_long_omp.cpp | 41 ++++++++++++++++++------
 1 file changed, 31 insertions(+), 10 deletions(-)

diff --git a/src/USER-OMP/pair_buck_coul_long_omp.cpp b/src/USER-OMP/pair_buck_coul_long_omp.cpp
index 759a8b2118..1be2b7272f 100644
--- a/src/USER-OMP/pair_buck_coul_long_omp.cpp
+++ b/src/USER-OMP/pair_buck_coul_long_omp.cpp
@@ -86,8 +86,9 @@ void PairBuckCoulLongOMP::compute(int eflag, int vflag)
 template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
 void PairBuckCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
 {
-  int i,j,ii,jj,jnum,itype,jtype;
+  int i,j,ii,jj,jnum,itype,jtype,itable;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double fraction,table;
   double rsq,r2inv,r6inv,r,rexp,forcecoul,forcebuck,factor_coul,factor_lj;
   double grij,expm2,prefactor,t,erfc;
   int *ilist,*jlist,*numneigh,**firstneigh;
@@ -139,13 +140,28 @@ void PairBuckCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
         r = sqrt(rsq);
 
         if (rsq < cut_coulsq) {
-          grij = g_ewald * r;
-          expm2 = exp(-grij*grij);
-          t = 1.0 / (1.0 + EWALD_P*grij);
-          erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
-          prefactor = qqrd2e * qtmp*q[j]/r;
-          forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-          if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+          if (!ncoultablebits || rsq <= tabinnersq) {
+            grij = g_ewald * r;
+            expm2 = exp(-grij*grij);
+            t = 1.0 / (1.0 + EWALD_P*grij);
+            erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+            prefactor = qqrd2e * qtmp*q[j]/r;
+            forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
+            if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+          } else {
+            union_int_float_t rsq_lookup;
+            rsq_lookup.f = rsq;
+            itable = rsq_lookup.i & ncoulmask;
+            itable >>= ncoulshiftbits;
+            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
+            table = ftable[itable] + fraction*dftable[itable];
+            forcecoul = qtmp*q[j] * table;
+            if (factor_coul < 1.0) {
+              table = ctable[itable] + fraction*dctable[itable];
+              prefactor = qtmp*q[j] * table;
+              forcecoul -= (1.0-factor_coul)*prefactor;
+            }
+          }
         } else forcecoul = 0.0;
 
         if (rsq < cut_ljsq[itype][jtype]) {
@@ -154,7 +170,7 @@ void PairBuckCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
           forcebuck = buck1[itype][jtype]*r*rexp - buck2[itype][jtype]*r6inv;
         } else forcebuck = 0.0;
 
-        fpair = (forcecoul + factor_lj*forcebuck)*r2inv;
+        fpair = (forcecoul + factor_lj*forcebuck) * r2inv;
 
         fxtmp += delx*fpair;
         fytmp += dely*fpair;
@@ -167,7 +183,12 @@ void PairBuckCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
 
         if (EFLAG) {
           if (rsq < cut_coulsq) {
-            ecoul = prefactor*erfc;
+            if (!ncoultablebits || rsq <= tabinnersq)
+              ecoul = prefactor*erfc;
+            else {
+              table = etable[itable] + fraction*detable[itable];
+              ecoul = qtmp*q[j] * table;
+            }
             if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
           } else ecoul = 0.0;
           if (rsq < cut_ljsq[itype][jtype]) {

From ad71475e911e74c853ad65b7d3b4a784dbe19d90 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 16:09:47 -0400
Subject: [PATCH 089/122] more tests

---
 .../tests/mol-pair-buck_coul_long_cs.yaml     | 103 ++++++++++++++++++
 .../tests/mol-pair-buck_coul_table.yaml       | 103 ++++++++++++++++++
 2 files changed, 206 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-buck_coul_table.yaml

diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml
new file mode 100644
index 0000000000..096d70179c
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml
@@ -0,0 +1,103 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 15:41:08 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair buck/coul/long/cs
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: buck/coul/long/cs 8.0
+pair_coeff: ! |
+  1 1 170339.505032359 0.166879344173798 13.642356513989
+  1 2 85988.1490021027 0.116722557424471 0.80085535265993
+  1 3 169866.420176425 0.190286500706475 29.9623467274028
+  1 4 147160.913151695 0.186942613268455 23.3320434749744
+  1 5 147160.913151695 0.186942613268455 23.3320434749744
+  2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
+  2 3 85535.686235147 0.140128612516736 2.39406114840173
+  2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
+  2 5 74124.142292174 0.136784828511181 1.79395952625758
+  3 3 169504.649065961 0.213692863412526 60.0617510100503
+  3 4 146835.114678908 0.210349185259049 47.3225728524629
+  3 5 146835.114678908 0.210349185259049 47.3225728524629
+  4 4 127198.698386798 0.207005479340455 37.2289658745028
+  4 5 127198.698386798 0.207005479340455 37.2289658745028
+  5 5 127198.698386798 0.207005479340455 37.2289658745028
+extract: ! ""
+natoms: 29
+init_vdwl: 143.749538808184
+init_coul: 225.8219568135
+init_stress: ! |2-
+   2.6268460231496744e+02  2.4453037866238478e+02  4.2238512108339154e+02 -4.9838164344734366e+01  2.3794905459462569e+01  5.6299162993366650e+01
+init_forces: ! |2
+    1 -1.4474081714657325e+00  3.7999180715977666e+01  4.9063407641352555e+01
+    2  2.3385021971836768e+01  1.6548232401845585e+01 -2.9130926538113300e+01
+    3 -1.9509489636517159e+01 -5.0839327734350881e+01 -2.0151992774439194e+01
+    4 -4.2902700340679241e+00  1.1246087327550769e+00 -3.2386593212531292e+00
+    5 -1.8673397411868837e+00 -1.5566617827345299e+00  6.0081948098129541e+00
+    6 -6.9623879784593029e+01  7.3169301704609865e+01  6.3504466949327984e+01
+    7  2.4977039533136857e-02 -2.0564774778070824e+01 -1.2606742004302114e+02
+    8  1.1999171239446422e+00 -1.8702555646134276e+00  3.7422565877591637e+01
+    9  1.2011010227080122e+01  5.3887616670009626e+00  4.7397756609340490e+01
+   10  4.8240765462789170e+01 -6.2509801473527709e+01 -1.8154762541328623e+01
+   11 -2.0864926243828275e+00 -1.9911622942390885e+00 -5.4829372835594015e+00
+   12  1.1614107946383035e+01  3.5496528241297045e+00 -2.2649467565257830e+00
+   13  4.3603058999360647e+00 -1.7673753527414242e+00 -2.5815666112194124e-01
+   14 -2.8755549928032127e+00  7.2403043956125290e-01 -4.7878691929054904e+00
+   15  2.4918648187255160e-01  4.4128462226284144e+00  6.2377910115465429e-01
+   16  4.0306844590420198e+01 -3.2805117923273677e+01 -8.8341499625180489e+01
+   17 -3.8536201789160359e+01  3.0773687453277333e+01  9.2201616193621831e+01
+   18  3.5425624453460303e-01  4.7680400015880551e+00 -7.8547869279675586e+00
+   19  1.9901570938554998e+00 -7.2128059857933602e-01  5.5218502365980422e+00
+   20 -2.9133393122854172e+00 -3.9874276584704313e+00  4.1253523578016607e+00
+   21 -8.8844189005404246e+00 -8.3728544671679579e+00  2.7527608776192899e+01
+   22 -1.5742533984603241e+01 -4.8230878540760678e+00 -2.1626110326045815e+01
+   23  2.4211632936431823e+01  1.3610527270684495e+01 -5.3978734654251213e+00
+   24  5.3555854758897272e+00 -2.4300741312920394e+01  1.3582578435795806e+01
+   25 -2.1457604960361099e+01  1.0103897212493944e+00 -1.7196004821785209e+01
+   26  1.5538202353962618e+01  2.3034583341040666e+01  2.9963405775393803e+00
+   27  4.6275333879969409e+00 -2.6304806009769145e+01  9.9375839812325601e+00
+   28 -2.3342801583992202e+01  7.6604323600981470e+00 -1.5178343041534969e+01
+   29  1.9107831279492629e+01  1.8640399948088248e+01  5.2191877728446663e+00
+run_vdwl: 121.726021397984
+run_coul: 226.519864227088
+run_stress: ! |2-
+   2.3590210804280926e+02  2.1786395843908812e+02  3.4555764036774764e+02 -4.8490237619585969e+01  2.2044782891695231e+01  5.0730487177566317e+01
+run_forces: ! |2
+    1  1.5698367038652314e+00  3.4705555432477674e+01  4.0148495145485683e+01
+    2  1.8094877879300377e+01  1.2213629203816074e+01 -2.2605065528813306e+01
+    3 -1.8970349934787674e+01 -4.2047723164606872e+01 -1.6680481344594416e+01
+    4 -4.0730432213967767e+00  1.1077149988692201e+00 -3.1425821033544610e+00
+    5 -1.7469089033807963e+00 -1.3413006418074174e+00  5.6286881597925031e+00
+    6 -5.9373580253429608e+01  6.0904871533586139e+01  4.0745563464653024e+01
+    7  9.5244155104591166e-01 -1.6629783603845969e+01 -9.4751672087153182e+01
+    8 -5.2494535873200798e-02  8.2699275803757188e-01  3.5936460128389527e+01
+    9  1.0123265947958654e+01  2.3916801760091393e+00  3.8071798885035371e+01
+   10  4.2031045334951330e+01 -5.5269901646859410e+01 -1.7617529470189773e+01
+   11 -2.0952560506049047e+00 -1.6935810901655985e+00 -5.1512424096198437e+00
+   12  1.1255683815117536e+01  3.5014144406315308e+00 -2.7019802123955969e+00
+   13  4.1367919950050558e+00 -1.6074673508380461e+00 -2.5938596328607399e-01
+   14 -2.7211633893296785e+00  6.2995870272787413e-01 -4.1812670814343598e+00
+   15  1.3850283229350577e-01  4.3143678083771508e+00  6.6656311100920196e-01
+   16  3.2834765302797493e+01 -2.8386831969723996e+01 -6.7144588311733870e+01
+   17 -3.0854761903948553e+01  2.6148955671849190e+01  7.1307048710301942e+01
+   18 -2.1756733058960365e-01  4.3443553055098540e+00 -7.4141052350973782e+00
+   19  2.4152857869651942e+00 -4.3993995851680523e-01  5.6617861171893606e+00
+   20 -2.8256214275283784e+00 -3.8503388764478457e+00  3.6226748367146877e+00
+   21 -7.7979062187730026e+00 -6.3680975531159705e+00  2.2973713947406520e+01
+   22 -1.3550754213700873e+01 -4.3873045091728118e+00 -1.8044488138371928e+01
+   23  2.0908995062392187e+01  1.1185893435074707e+01 -4.3920121814613511e+00
+   24  6.0257608926219657e+00 -2.1770292188622655e+01  1.2877130609166661e+01
+   25 -2.0654137829320170e+01  6.5562003803256719e-01 -1.6655671026794312e+01
+   26  1.4031294179965156e+01  2.0860812951995253e+01  3.1333903652914961e+00
+   27  4.0575767962360931e+00 -2.1951954196875235e+01  7.9047134211113796e+00
+   28 -1.9856077043315821e+01  6.2813021056391332e+00 -1.2674005530868751e+01
+   29  1.6213498175463346e+01  1.5671392187965550e+01  4.7380497236212751e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml
new file mode 100644
index 0000000000..a3c62dca7e
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml
@@ -0,0 +1,103 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 15:41:16 202
+epsilon: 5e-12
+prerequisites: ! |
+  atom full
+  pair buck/coul/long
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify table 16
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: buck/coul/long 8.0
+pair_coeff: ! |
+  1 1 170339.505032359 0.166879344173798 13.642356513989
+  1 2 85988.1490021027 0.116722557424471 0.80085535265993
+  1 3 169866.420176425 0.190286500706475 29.9623467274028
+  1 4 147160.913151695 0.186942613268455 23.3320434749744
+  1 5 147160.913151695 0.186942613268455 23.3320434749744
+  2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
+  2 3 85535.686235147 0.140128612516736 2.39406114840173
+  2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
+  2 5 74124.142292174 0.136784828511181 1.79395952625758
+  3 3 169504.649065961 0.213692863412526 60.0617510100503
+  3 4 146835.114678908 0.210349185259049 47.3225728524629
+  3 5 146835.114678908 0.210349185259049 47.3225728524629
+  4 4 127198.698386798 0.207005479340455 37.2289658745028
+  4 5 127198.698386798 0.207005479340455 37.2289658745028
+  5 5 127198.698386798 0.207005479340455 37.2289658745028
+extract: ! ""
+natoms: 29
+init_vdwl: 143.749538808172
+init_coul: 225.821851347828
+init_stress: ! |2-
+   2.6268454452041823e+02  2.4453034872573909e+02  4.2238507009368755e+02 -4.9838199048167084e+01  2.3794897203338820e+01  5.6299165106627711e+01
+init_forces: ! |2
+    1 -1.4474052262781707e+00  3.7999183443091532e+01  4.9063400900882343e+01
+    2  2.3385017679384788e+01  1.6548231181838087e+01 -2.9130920371446880e+01
+    3 -1.9509489622699441e+01 -5.0839327684667758e+01 -2.0151992724895461e+01
+    4 -4.2902698483379460e+00  1.1246088352668280e+00 -3.2386592277553286e+00
+    5 -1.8673394012235236e+00 -1.5566611682779825e+00  6.0081949551890688e+00
+    6 -6.9623879488142080e+01  7.3169302117784667e+01  6.3504459997218845e+01
+    7  2.4975254770251493e-02 -2.0564774398673958e+01 -1.2606741860880437e+02
+    8  1.1999196836818236e+00 -1.8702544022831433e+00  3.7422575629902390e+01
+    9  1.2011009193361724e+01  5.3887615764585695e+00  4.7397748747863012e+01
+   10  4.8240765387917108e+01 -6.2509801297517150e+01 -1.8154762700810966e+01
+   11 -2.0864928546115524e+00 -1.9911621101418937e+00 -5.4829375327018175e+00
+   12  1.1614107202531073e+01  3.5496528089903685e+00 -2.2649469941153249e+00
+   13  4.3603056094609522e+00 -1.7673747099280761e+00 -2.5815688976933515e-01
+   14 -2.8755552638855830e+00  7.2403078057363779e-01 -4.7878684746999269e+00
+   15  2.4918578323277843e-01  4.4128456455920206e+00  6.2377935901570924e-01
+   16  4.0306844793931070e+01 -3.2805118988332588e+01 -8.8341495759274920e+01
+   17 -3.8536199497921800e+01  3.0773683577489109e+01  9.2201615551609976e+01
+   18  3.5425828778819468e-01  4.7680468521907855e+00 -7.8548107007799359e+00
+   19  1.9901652318477703e+00 -7.2127600740685582e-01  5.5218638727262812e+00
+   20 -2.9133494734029162e+00 -3.9874392912479504e+00  4.1253629519529644e+00
+   21 -8.8844119985511476e+00 -8.3728460838277563e+00  2.7527584795154674e+01
+   22 -1.5742527077437737e+01 -4.8230872748225346e+00 -2.1626094249722723e+01
+   23  2.4211619221384300e+01  1.3610518265001451e+01 -5.3978657157412622e+00
+   24  5.3555809158557306e+00 -2.4300719122669800e+01  1.3582566159146289e+01
+   25 -2.1457592644703400e+01  1.0103847363570693e+00 -1.7195993292822706e+01
+   26  1.5538194941604695e+01  2.3034566428224533e+01  2.9963416382248851e+00
+   27  4.6275295196719846e+00 -2.6304781961228922e+01  9.9375751500151814e+00
+   28 -2.3342788353122209e+01  7.6604232094857601e+00 -1.5178333088875645e+01
+   29  1.9107822043893268e+01  1.8640385042681956e+01  5.2191866233149646e+00
+run_vdwl: 121.72602510166
+run_coul: 226.519774165273
+run_stress: ! |2-
+   2.3590206455782524e+02  2.1786393554347234e+02  3.4555760593485883e+02 -4.8490263782953043e+01  2.2044773916959052e+01  5.0730484710634187e+01
+run_forces: ! |2
+    1  1.5698380426262339e+00  3.4705555983414101e+01  4.0148491150528848e+01
+    2  1.8094875195460087e+01  1.2213629349120797e+01 -2.2605061326560314e+01
+    3 -1.8970349847156903e+01 -4.2047723119965269e+01 -1.6680481248003424e+01
+    4 -4.0730430515537330e+00  1.1077151965771483e+00 -3.1425820623845948e+00
+    5 -1.7469084072611365e+00 -1.3412999918968127e+00  5.6286882795018061e+00
+    6 -5.9373580190201231e+01  6.0904871373123008e+01  4.0745559922898323e+01
+    7  9.5244031569426668e-01 -1.6629782817584864e+01 -9.4751673269733672e+01
+    8 -5.2493033632859135e-02  8.2699289311857904e-01  3.5936467383090253e+01
+    9  1.0123265560129658e+01  2.3916809470760430e+00  3.8071794408270385e+01
+   10  4.2031045152490051e+01 -5.5269901461148180e+01 -1.7617529778225279e+01
+   11 -2.0952562172079094e+00 -1.6935810862928227e+00 -5.1512427021700233e+00
+   12  1.1255683391783911e+01  3.5014142496916238e+00 -2.7019805744032594e+00
+   13  4.1367917904389815e+00 -1.6074667147240793e+00 -2.5938611866422112e-01
+   14 -2.7211639170322091e+00  6.2995899971405989e-01 -4.1812663995873720e+00
+   15  1.3850198820589768e-01  4.3143672379574030e+00  6.6656325463887756e-01
+   16  3.2834765942862944e+01 -2.8386833163892344e+01 -6.7144586125291966e+01
+   17 -3.0854760170167282e+01  2.6148952918424637e+01  7.1307049320266643e+01
+   18 -2.1756684303242008e-01  4.3443608150631192e+00 -7.4141300753157147e+00
+   19  2.4152948496139519e+00 -4.3993465704734075e-01  5.6618010839710147e+00
+   20 -2.8256302650142282e+00 -3.8503490593732099e+00  3.6226838902522798e+00
+   21 -7.7979010596755893e+00 -6.3680915921891454e+00  2.2973695904074496e+01
+   22 -1.3550749996734330e+01 -4.3873044494246489e+00 -1.8044476425314251e+01
+   23  2.0908985698673831e+01  1.1185887360008451e+01 -4.3920058684199237e+00
+   24  6.0257563207762432e+00 -2.1770275213677817e+01  1.2877120062186021e+01
+   25 -2.0654128498856888e+01  6.5561565722712545e-01 -1.6655661876851308e+01
+   26  1.4031289401144244e+01  2.0860800314907351e+01  3.1333915981632487e+00
+   27  4.0575740027613083e+00 -2.1951935650781735e+01  7.9047069807695820e+00
+   28 -1.9856068499319342e+01  6.2812947369436456e+00 -1.2673998851417471e+01
+   29  1.6213492344184434e+01  1.5671380945631144e+01  4.7380494637310022e+00
+...

From fefed73cb90c6c9e38b915a3760104c0180cceb0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 16:26:26 -0400
Subject: [PATCH 090/122] fix bug in single function of buck/long/coul/long

---
 src/KSPACE/pair_buck_long_coul_long.cpp | 8 +++-----
 1 file changed, 3 insertions(+), 5 deletions(-)

diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index db01cb8509..92db9ff069 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -995,8 +995,7 @@ double PairBuckLongCoulLong::single(int i, int j, int itype, int jtype,
       f = s*(1.0-factor_coul)/r; s *= g_ewald*exp(-x*x);
       force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-f;
       eng += t-f;
-    }
-    else {                                                // table real space
+    } else {                                                // table real space
       union_int_float_t t;
       t.f = rsq;
       const int k = (t.i & ncoulmask) >> ncoulshiftbits;
@@ -1014,11 +1013,10 @@ double PairBuckLongCoulLong::single(int i, int j, int itype, int jtype,
       double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_buck);
       x2 = a2*exp(-x2)*buck_c[itype][jtype];
       force_buck = buck1[itype][jtype]*r*expr-
-               g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*buck2[itype][jtype];
+               g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2[itype][jtype];
       eng += buck_a[itype][jtype]*expr-
         g6*((a2+1.0)*a2+0.5)*x2+t*buck_c[itype][jtype];
-    }
-    else {                                                // cut
+    } else {                                                // cut
       force_buck =
         buck1[itype][jtype]*r*expr-factor_buck*buck_c[itype][jtype]*r6inv;
       eng += buck_a[itype][jtype]*expr-

From e1219399b4d0c793efed38f906ab82875b377582 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 16:26:37 -0400
Subject: [PATCH 091/122] add tests for buck/long/coul/long

---
 .../tests/mol-pair-buck_long_coul_long.yaml   | 103 ++++++++++++++++++
 .../tests/mol-pair-buck_table_coul_table.yaml | 103 ++++++++++++++++++
 2 files changed, 206 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml

diff --git a/unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml
new file mode 100644
index 0000000000..55a6a2e8a2
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml
@@ -0,0 +1,103 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 16:17:55 202
+epsilon: 2.0e-9
+prerequisites: ! |
+  atom full
+  pair buck/long/coul/long
+  kspace ewald/disp
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify table 0
+  kspace_style ewald/disp 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: buck/long/coul/long long long 8.0
+pair_coeff: ! |
+  1 1 170339.505032359 0.166879344173798 13.642356513989
+  1 2 85988.1490021027 0.116722557424471 0.80085535265993
+  1 3 169866.420176425 0.190286500706475 29.9623467274028
+  1 4 147160.913151695 0.186942613268455 23.3320434749744
+  1 5 147160.913151695 0.186942613268455 23.3320434749744
+  2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
+  2 3 85535.686235147 0.140128612516736 2.39406114840173
+  2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
+  2 5 74124.142292174 0.136784828511181 1.79395952625758
+  3 3 169504.649065961 0.213692863412526 60.0617510100503
+  3 4 146835.114678908 0.210349185259049 47.3225728524629
+  3 5 146835.114678908 0.210349185259049 47.3225728524629
+  4 4 127198.698386798 0.207005479340455 37.2289658745028
+  4 5 127198.698386798 0.207005479340455 37.2289658745028
+  5 5 127198.698386798 0.207005479340455 37.2289658745028
+extract: ! ""
+natoms: 29
+init_vdwl: 143.844961202964
+init_coul: 225.821815126925
+init_stress: ! |2-
+   2.6272111873723196e+02  2.4458742404218080e+02  4.2242967619246474e+02 -4.9851077637716458e+01  2.3789370276650072e+01  5.6295168409689467e+01
+init_forces: ! |2
+    1 -1.4505624410494478e+00  3.8004146845640946e+01  4.9065031053880901e+01
+    2  2.3385004323266994e+01  1.6548373003634683e+01 -2.9130977751412878e+01
+    3 -1.9512019437951746e+01 -5.0838222458975778e+01 -2.0151694098876884e+01
+    4 -4.2904209818932246e+00  1.1246498890619860e+00 -3.2387274210462231e+00
+    5 -1.8674709846410773e+00 -1.5566490773014534e+00  6.0082552497191397e+00
+    6 -6.9625355347470915e+01  7.3169400283632356e+01  6.3503698624949230e+01
+    7  2.2872748139782947e-02 -2.0565225036292986e+01 -1.2607142869450965e+02
+    8  1.1996695065424641e+00 -1.8715100009380692e+00  3.7423138153540876e+01
+    9  1.2011042893923937e+01  5.3887310332750928e+00  4.7397823880093092e+01
+   10  4.8241827191543997e+01 -6.2511416543000180e+01 -1.8155085286183130e+01
+   11 -2.0864825271762375e+00 -1.9912622313285950e+00 -5.4830247539805992e+00
+   12  1.1616718033393738e+01  3.5495575455578630e+00 -2.2659927233488144e+00
+   13  4.3604500704930667e+00 -1.7673671146127139e+00 -2.5819544454075111e-01
+   14 -2.8754771443668155e+00  7.2404586566233820e-01 -4.7880073941201999e+00
+   15  2.4933061678330612e-01  4.4129067076138435e+00  6.2372609624633168e-01
+   16  4.0308368847826046e+01 -3.2807263621689664e+01 -8.8340531400600753e+01
+   17 -3.8534551365139798e+01  3.0771085961339129e+01  9.2205187827301017e+01
+   18  3.5576850500834917e-01  4.7710862431354206e+00 -7.8576979196455978e+00
+   19  1.9901900021180869e+00 -7.2120494406854874e-01  5.5217488469162515e+00
+   20 -2.9133095976939076e+00 -3.9873825539762580e+00  4.1252912728686368e+00
+   21 -8.8829720545896826e+00 -8.3744024680716311e+00  2.7526234064504237e+01
+   22 -1.5742514391100176e+01 -4.8231234667069982e+00 -2.1626154413397067e+01
+   23  2.4211676287893816e+01  1.3610504586141577e+01 -5.3979045461797428e+00
+   24  5.3565422099278761e+00 -2.4298981889237417e+01  1.3585253788291306e+01
+   25 -2.1457575285633951e+01  1.0104637714343605e+00 -1.7195902085341874e+01
+   26  1.5538242805947316e+01  2.3034633528199404e+01  2.9964006765042197e+00
+   27  4.6260665161027301e+00 -2.6306305085064849e+01  9.9386139884880809e+00
+   28 -2.3342848199176302e+01  7.6603913259359970e+00 -1.5178322120241885e+01
+   29  1.9107789198971762e+01  1.8640339901000139e+01  5.2192425301227203e+00
+run_vdwl: 121.820811602613
+run_coul: 226.519747786328
+run_stress: ! |2-
+   2.3593826615226715e+02  2.1792041311943646e+02  3.4560172019637611e+02 -4.8502991882245020e+01  2.2039232897011228e+01  5.0726515973183886e+01
+run_forces: ! |2
+    1  1.5666349315550070e+00  3.4710341729971233e+01  4.0150016624471270e+01
+    2  1.8094852293428666e+01  1.2213721963181198e+01 -2.2605094931423100e+01
+    3 -1.8972759900386876e+01 -4.2046446200548125e+01 -1.6680121843579688e+01
+    4 -4.0732080275625835e+00  1.1077591067974766e+00 -3.1426639160757777e+00
+    5 -1.7470375420510103e+00 -1.3412893586407983e+00  5.6287509744521405e+00
+    6 -5.9374893247539525e+01  6.0904801984442493e+01  4.0744682370820570e+01
+    7  9.5035278476552676e-01 -1.6630191907063832e+01 -9.4755377787677503e+01
+    8 -5.2839734253333180e-02  8.2576919029247553e-01  3.5936866412989822e+01
+    9  1.0123301274237967e+01  2.3916603464783495e+00  3.8071865058884910e+01
+   10  4.2032052513924498e+01 -5.5271381220551213e+01 -1.7617825372285733e+01
+   11 -2.0952499237216089e+00 -1.6936830167814483e+00 -5.1513365645737856e+00
+   12  1.1258226282283310e+01  3.5013170056485041e+00 -2.7030060623201391e+00
+   13  4.1369567084763776e+00 -1.6074660616626129e+00 -2.5942400910620228e-01
+   14 -2.7210873109150038e+00  6.2997282675475852e-01 -4.1814031245502870e+00
+   15  1.3864535151294002e-01  4.3144196624027567e+00  6.6650913421220614e-01
+   16  3.2836204918206377e+01 -2.8388909520897705e+01 -6.7143482381600165e+01
+   17 -3.0853057205736906e+01  2.6146330027088322e+01  7.1310453964177825e+01
+   18 -2.1605114860824609e-01  4.3473937723876128e+00 -7.4170087655066741e+00
+   19  2.4153215918830799e+00 -4.3985844086151810e-01  5.6616775862947568e+00
+   20 -2.8256043659788608e+00 -3.8503050834533785e+00  3.6226183681059667e+00
+   21 -7.7964610147496218e+00 -6.3696771205908504e+00  2.2972351483612805e+01
+   22 -1.3550751699151741e+01 -4.3873374684600659e+00 -1.8044545103541214e+01
+   23  2.0909059754303637e+01  1.1185892669525137e+01 -4.3920460191479851e+00
+   24  6.0266164809593787e+00 -2.1768589654262495e+01  1.2879762843410042e+01
+   25 -2.0654046618469081e+01  6.5567897619738069e-01 -1.6655521944235243e+01
+   26  1.4031376619245492e+01  2.0860933227930797e+01  3.1334455011603048e+00
+   27  4.0561477120321729e+00 -2.1953415241922812e+01  7.9057583516568517e+00
+   28 -1.9856121989870729e+01  6.2812691511501226e+00 -1.2673991867254060e+01
+   29  1.6213420512180701e+01  1.5671288655448231e+01  4.7380910186280625e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml b/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml
new file mode 100644
index 0000000000..dad433514b
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml
@@ -0,0 +1,103 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 16:19:57 202
+epsilon: 2.0e-9
+prerequisites: ! |
+  atom full
+  pair buck/long/coul/long
+  kspace ewald/disp
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify table 16
+  kspace_style ewald/disp 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: buck/long/coul/long long long 8.0
+pair_coeff: ! |
+  1 1 170339.505032359 0.166879344173798 13.642356513989
+  1 2 85988.1490021027 0.116722557424471 0.80085535265993
+  1 3 169866.420176425 0.190286500706475 29.9623467274028
+  1 4 147160.913151695 0.186942613268455 23.3320434749744
+  1 5 147160.913151695 0.186942613268455 23.3320434749744
+  2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
+  2 3 85535.686235147 0.140128612516736 2.39406114840173
+  2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
+  2 5 74124.142292174 0.136784828511181 1.79395952625758
+  3 3 169504.649065961 0.213692863412526 60.0617510100503
+  3 4 146835.114678908 0.210349185259049 47.3225728524629
+  3 5 146835.114678908 0.210349185259049 47.3225728524629
+  4 4 127198.698386798 0.207005479340455 37.2289658745028
+  4 5 127198.698386798 0.207005479340455 37.2289658745028
+  5 5 127198.698386798 0.207005479340455 37.2289658745028
+extract: ! ""
+natoms: 29
+init_vdwl: 143.844961202964
+init_coul: 225.821848735651
+init_stress: ! |2-
+   2.6272113814088459e+02  2.4458742749392664e+02  4.2242968800359819e+02 -4.9851073478676085e+01  2.3789377934310345e+01  5.6295172388862447e+01
+init_forces: ! |2
+    1 -1.4505640619389681e+00  3.8004146585790465e+01  4.9065029691291613e+01
+    2  2.3385003661429913e+01  1.6548372213986102e+01 -2.9130976125306312e+01
+    3 -1.9512019324113055e+01 -5.0838222586853490e+01 -2.0151694230673115e+01
+    4 -4.2904209431208518e+00  1.1246503634939833e+00 -3.2387272414004546e+00
+    5 -1.8674707369894010e+00 -1.5566480505693736e+00  6.0082554357882367e+00
+    6 -6.9625355684493741e+01  7.3169400746899186e+01  6.3503696978944937e+01
+    7  2.2872248567361957e-02 -2.0565224930504840e+01 -1.2607143020067289e+02
+    8  1.1996689487155892e+00 -1.8715105185863312e+00  3.7423140066925569e+01
+    9  1.2011044766358129e+01  5.3887301934646903e+00  4.7397825767121098e+01
+   10  4.8241827321101539e+01 -6.2511416084042395e+01 -1.8155085841912381e+01
+   11 -2.0864825790929138e+00 -1.9912615087658645e+00 -5.4830246849536080e+00
+   12  1.1616718202409702e+01  3.5495574649890029e+00 -2.2659934810669191e+00
+   13  4.3604501526858250e+00 -1.7673672190505618e+00 -2.5819527958372701e-01
+   14 -2.8754772284825929e+00  7.2404565365905771e-01 -4.7880073211012384e+00
+   15  2.4933049942539601e-01  4.4129064128547490e+00  6.2372662613715280e-01
+   16  4.0308369518161520e+01 -3.2807264210996060e+01 -8.8340531374457925e+01
+   17 -3.8534551565160626e+01  3.0771086452493318e+01  9.2205187548985350e+01
+   18  3.5576917908861894e-01  4.7710861153208066e+00 -7.8576990689625514e+00
+   19  1.9901880325227932e+00 -7.2120627904964174e-01  5.5217485955577530e+00
+   20 -2.9133077367100180e+00 -3.9873812719318282e+00  4.1252922604915137e+00
+   21 -8.8829725086789715e+00 -8.3744018341613344e+00  2.7526234717445835e+01
+   22 -1.5742517626454115e+01 -4.8231253812211401e+00 -2.1626156254566173e+01
+   23  2.4211679998537132e+01  1.3610506006094726e+01 -5.3979034250046327e+00
+   24  5.3565423261624705e+00 -2.4298981626126210e+01  1.3585253085343975e+01
+   25 -2.1457576766665820e+01  1.0104626762357114e+00 -1.7195902773892538e+01
+   26  1.5538244602897750e+01  2.3034634692097089e+01  2.9964020454921334e+00
+   27  4.6260663831346509e+00 -2.6306304919818423e+01  9.9386137948272868e+00
+   28 -2.3342851186798200e+01  7.6603903379992113e+00 -1.5178323537904395e+01
+   29  1.9107792107500899e+01  1.8640340506299360e+01  5.2192442271064312e+00
+run_vdwl: 121.820811174747
+run_coul: 226.519779327483
+run_stress: ! |2-
+   2.3593828311531067e+02  2.1792041447703937e+02  3.4560173074099583e+02 -4.8502987007707979e+01  2.2039236390686625e+01  5.0726518075329388e+01
+run_forces: ! |2
+    1  1.5666336476558516e+00  3.4710340735943547e+01  4.0150015906461057e+01
+    2  1.8094851719624781e+01  1.2213721319307918e+01 -2.2605093361501442e+01
+    3 -1.8972759760766699e+01 -4.2046446452804858e+01 -1.6680122025798195e+01
+    4 -4.0732080866775995e+00  1.1077596985639770e+00 -3.1426637515944358e+00
+    5 -1.7470372057186203e+00 -1.3412883498662873e+00  5.6287511101390555e+00
+    6 -5.9374893723688764e+01  6.0904802176265854e+01  4.0744681307863793e+01
+    7  9.5035272247093594e-01 -1.6630191232250677e+01 -9.4755379474405075e+01
+    8 -5.2840283153666248e-02  8.2576863281819446e-01  3.5936869041431308e+01
+    9  1.0123302870381252e+01  2.3916594187825106e+00  3.8071866586900164e+01
+   10  4.2032052615497982e+01 -5.5271380738304742e+01 -1.7617826057984569e+01
+   11 -2.0952499605927404e+00 -1.6936824639761423e+00 -5.1513363973327619e+00
+   12  1.1258226560006035e+01  3.5013168863334507e+00 -2.7030070912206816e+00
+   13  4.1369568258344680e+00 -1.6074661725341111e+00 -2.5942379642036356e-01
+   14 -2.7210877808553948e+00  6.2997271608412531e-01 -4.1814029225947422e+00
+   15  1.3864508170975598e-01  4.3144193952372261e+00  6.6650959918063413e-01
+   16  3.2836205581650404e+01 -2.8388909989967203e+01 -6.7143482154741079e+01
+   17 -3.0853057481930961e+01  2.6146331075385735e+01  7.1310453403946326e+01
+   18 -2.1605010062640223e-01  4.3473940983592199e+00 -7.4170105019458124e+00
+   19  2.4153196732988351e+00 -4.3985988569658213e-01  5.6616777622951444e+00
+   20 -2.8256025302358752e+00 -3.8503038467031216e+00  3.6226189712808039e+00
+   21 -7.7964612100524233e+00 -6.3696763896712412e+00  2.2972351468662996e+01
+   22 -1.3550754673803114e+01 -4.3873393107242089e+00 -1.8044546475572663e+01
+   23  2.0909063065072814e+01  1.1185893785532425e+01 -4.3920447748615032e+00
+   24  6.0266162461751840e+00 -2.1768589178988204e+01  1.2879761373823287e+01
+   25 -2.0654047790104684e+01  6.5567791008472831e-01 -1.6655522228404184e+01
+   26  1.4031378125645212e+01  2.0860933964637251e+01  3.1334468359540177e+00
+   27  4.0561475878712745e+00 -2.1953414600495083e+01  7.9057579216210740e+00
+   28 -1.9856123914484094e+01  6.2812681762834028e+00 -1.2673992646820372e+01
+   29  1.6213422179796229e+01  1.5671288622362908e+01  4.7380923716381620e+00
+...

From ec0b3ae8d2eee8ddc726d7da97cc77ffe917bd07 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 16:54:39 -0400
Subject: [PATCH 092/122] add test for pair style tip4p/cut

---
 .../tests/mol-pair-tip4p_cut.yaml             | 87 +++++++++++++++++++
 1 file changed, 87 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-tip4p_cut.yaml

diff --git a/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml
new file mode 100644
index 0000000000..2d9e3c7666
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml
@@ -0,0 +1,87 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 16:52:44 202
+epsilon: 1e-14
+prerequisites: ! |
+  atom full
+  pair tip4p/cut
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: tip4p/cut 5 2 5 1 0.15 10.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: -128.977932168035
+init_stress: ! |-
+  -2.6195455442550621e+01 -4.7354822618385086e+01 -5.5427654107099478e+01 -7.8408966987311342e+00  3.7890121732174942e+00  2.3361498468841489e+01
+init_forces: ! |2
+    1  2.1487979022052563e+00 -3.2850375196725778e-01  1.6674038834203864e-01
+    2  9.0831848103278351e-02 -3.3313499027414042e+00 -1.2979093715118299e+00
+    3 -9.0462187545663000e-03 -1.3733465993869748e-01  1.1172772344313825e-02
+    4  2.0451930122273901e-01  1.9998707505206059e-01 -1.9241529187480502e-01
+    5 -4.0641917540788286e-01  6.8305809252357585e-01 -8.1657240858196867e-02
+    6  1.8609477445476916e+00 -3.6654588187851638e+00 -2.9710519502923978e+00
+    7 -2.3760909316932260e-01  6.6437213830437669e-01  3.9015714070309668e+00
+    8 -1.4657520509197712e+00  4.0774721054898411e+00  2.4887738089906168e+00
+    9  1.6389055151637297e+00 -5.6390633543953870e+00  1.5311382036446766e+00
+   10 -3.3545648172067549e-01  4.6157832587905290e-01 -2.0988423044291840e-01
+   11 -1.0650139622803310e+00  1.3236640560743722e+00 -5.2793717146291574e-01
+   12  3.3712870919995108e+00 -9.1816210579920599e-01  1.3659112116622882e+00
+   13 -3.8402453550913235e-01  1.8207125947890837e-01 -1.7705990497731289e-01
+   14 -1.2512809595558640e+00  5.7459561642481449e-01 -2.8979110225243121e-01
+   15  2.0365418860293560e-01 -1.2414160528552476e-01 -9.9240093291718068e-01
+   16 -1.9700671590674836e+00  1.3476659629468675e+00  3.1082864745036760e+00
+   17 -1.8640040578594890e+00  5.6831851770505599e+00 -7.0099067061362756e+00
+   18  1.2628120566212025e-01  4.8041614674600108e+00 -8.4724101482629841e+00
+   19  1.7141655109952687e+00 -1.6053719639650721e+00  6.5795299293212599e+00
+   20 -3.3084525007896382e+00 -5.6180547380703150e+00  4.8413072040789036e+00
+   21  9.4143727794207832e-01  3.1443958361930280e+00 -7.8662366750192136e+00
+   22  3.7050652612958657e+00  1.4003826804296502e+00  5.0400300091900805e+00
+   23 -6.8171671139915162e+00 -4.4579919295941908e+00  2.3028567081889286e+00
+   24 -8.6360719550347442e-01  7.8532352714417790e+00 -3.7943335194065795e+00
+   25  5.0290773121564376e+00 -9.4339583438843400e-01  4.1845154167803242e+00
+   26 -4.6561811432502953e+00 -7.1621093380192180e+00 -6.6864416050653208e-01
+   27 -1.0543034638490068e+00  9.2847599553272051e+00 -3.6951815564363355e+00
+   28  8.5365856050054738e+00 -2.4636423220451302e+00  4.2276358718634395e+00
+   29 -3.8831706532739356e+00 -5.2900046950811053e+00 -1.5026494435836046e+00
+run_vdwl: 0
+run_coul: -129.949194697702
+run_stress: ! |-
+  -2.7373545909757116e+01 -4.7619902456842951e+01 -5.4955746331101679e+01 -8.4354247849594639e+00  2.8556004776515653e+00  2.2680107191632974e+01
+run_forces: ! |2
+    1  2.1731129716367894e+00 -3.0359630130864101e-01  1.9689058481708605e-01
+    2 -2.5187294382426201e-03 -3.3608481267162218e+00 -1.3119213751017902e+00
+    3 -9.6307768304685140e-03 -1.3988357941344462e-01  1.0655374939144235e-02
+    4  2.1319604879652515e-01  1.9805215830831333e-01 -2.0188041651959643e-01
+    5 -3.9561469763572954e-01  6.8460440342577755e-01 -9.1652226785774921e-02
+    6  1.8057649368898745e+00 -3.6328889111256149e+00 -2.9064572582811845e+00
+    7 -1.8645037758062377e-01  6.3858608507958059e-01  3.8207582000901184e+00
+    8 -1.3644596894520975e+00  4.0266232799443822e+00  2.5056741670073581e+00
+    9  1.6141884117762555e+00 -5.7093420281010747e+00  1.6125128872571388e+00
+   10 -3.3876683507655569e-01  4.5625636856301977e-01 -2.2270872899688871e-01
+   11 -1.0661377354776251e+00  1.3306573981020033e+00 -5.1727644042507814e-01
+   12  3.3674120384998285e+00 -9.0254269436131329e-01  1.3969523359972873e+00
+   13 -3.9447349396668052e-01  1.7266560408783169e-01 -1.8146992894843716e-01
+   14 -1.2555568358665219e+00  5.8593467386234799e-01 -2.8845967907797077e-01
+   15  2.1799499774881195e-01 -1.4683255064260636e-01 -1.0213517646377870e+00
+   16 -1.9784947825856509e+00  1.3443211176669605e+00  3.1052993742909374e+00
+   17 -1.8937251877872778e+00  5.8162279373690353e+00 -7.0947472171927881e+00
+   18 -2.8245625769401583e-01  4.3430449579772281e+00 -8.1334960023499914e+00
+   19  2.1238777128539854e+00 -1.2515675369854860e+00  6.7314413559230628e+00
+   20 -3.2938038216536878e+00 -5.5139575377250107e+00  4.3402271048916621e+00
+   21  1.0412724944160896e+00  2.9524248290069153e+00 -7.7884355652821311e+00
+   22  3.9827323456330239e+00  1.5819911842787004e+00  5.0648862292480308e+00
+   23 -7.1874234969604149e+00 -4.4652438369386518e+00  2.1989530866629137e+00
+   24 -1.0288368031402566e+00  8.0019286229285811e+00 -3.9358931701361035e+00
+   25  5.4552153399013532e+00 -7.6641521947114144e-01  4.5674192984452393e+00
+   26 -4.8980251753204662e+00 -7.4679303407279329e+00 -8.8033330598173476e-01
+   27 -1.2256806179748461e+00  9.4771714127619173e+00 -3.6287999614993955e+00
+   28  8.8232519857898257e+00 -2.5133610275463045e+00  4.3250504707518429e+00
+   29 -4.0159639695011995e+00 -5.4360803422991459e+00 -1.6718374291051665e+00
+...

From cd31006006911b27d5e61d6e6bdd0a222a416730 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 17:53:11 -0400
Subject: [PATCH 093/122] add test for pair style python

---
 unittest/force-styles/CMakeLists.txt          | 12 +--
 .../tests/mol-pair-python_hybrid.yaml         | 86 +++++++++++++++++++
 .../tests/mol-pair-python_lj.yaml             | 84 ++++++++++++++++++
 unittest/force-styles/tests/py_pot.py         | 33 +++++++
 4 files changed, 209 insertions(+), 6 deletions(-)
 create mode 100644 unittest/force-styles/tests/mol-pair-python_hybrid.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-python_lj.yaml
 create mode 100644 unittest/force-styles/tests/py_pot.py

diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt
index 104d37b861..a1e586eef2 100644
--- a/unittest/force-styles/CMakeLists.txt
+++ b/unittest/force-styles/CMakeLists.txt
@@ -62,7 +62,7 @@ endif()
 foreach(TEST ${MOL_PAIR_TESTS})
   string(REGEX REPLACE "^.*mol-pair-(.*)\.yaml" "MolPairStyle:\\1" TNAME ${TEST})
   add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
 endforeach()
 
 # tests for metal-like atomic systems and related pair styles
@@ -70,7 +70,7 @@ file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/atomic-p
 foreach(TEST ${ATOMIC_PAIR_TESTS})
   string(REGEX REPLACE "^.*atomic-pair-(.*)\.yaml" "AtomicPairStyle:\\1" TNAME ${TEST})
   add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
 endforeach()
 
 # tests for Si-like manybody systems and related pair styles
@@ -78,7 +78,7 @@ file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/manybo
 foreach(TEST ${MANYBODY_PAIR_TESTS})
   string(REGEX REPLACE "^.*manybody-pair-(.*)\.yaml" "ManybodyPairStyle:\\1" TNAME ${TEST})
   add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
 endforeach()
 
 # bond style tester
@@ -89,7 +89,7 @@ file(GLOB BOND_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/bond-*.yaml)
 foreach(TEST ${BOND_TESTS})
   string(REGEX REPLACE "^.*bond-(.*)\.yaml" "BondStyle:\\1" TNAME ${TEST})
   add_test(NAME ${TNAME} COMMAND test_bond_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
 endforeach()
 
 # angle style tester
@@ -100,7 +100,7 @@ file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/angle-*.yaml)
 foreach(TEST ${ANGLE_TESTS})
   string(REGEX REPLACE "^.*angle-(.*)\.yaml" "AngleStyle:\\1" TNAME ${TEST})
   add_test(NAME ${TNAME} COMMAND test_angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
 endforeach()
 
 # kspace style tester, currently uses the pair style tool
@@ -112,5 +112,5 @@ endif()
 foreach(TEST ${KSPACE_TESTS})
   string(REGEX REPLACE "^.*kspace-(.*)\.yaml" "KSpaceStyle:\\1" TNAME ${TEST})
   add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
 endforeach()
diff --git a/unittest/force-styles/tests/mol-pair-python_hybrid.yaml b/unittest/force-styles/tests/mol-pair-python_hybrid.yaml
new file mode 100644
index 0000000000..e8fb260694
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-python_hybrid.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 17:51:49 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair python
+  pair coul/cut
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: hybrid/overlay python 8.0 coul/cut 8.0
+pair_coeff: ! |
+  * * coul/cut
+  * * python py_pot.LJCutFourMol 1 2 3 4 5
+extract: ! ""
+natoms: 29
+init_vdwl: 769.435514792906
+init_coul: -127.494586297384
+init_stress: ! |2-
+   2.2678521911648518e+03  2.2247029630324569e+03  4.6668446509523028e+03 -7.1863043563709800e+02  6.6980305204573611e+01  6.6425623166019000e+02
+init_forces: ! |2
+    1 -2.1092536751550838e+01  2.6988677795023693e+02  3.3315514703940988e+02
+    2  1.5859536284564558e+02  1.2807632081425649e+02 -1.8817302517163134e+02
+    3 -1.3530447776924242e+02 -3.8712937312564111e+02 -1.4565930021258393e+02
+    4 -7.8195508850233653e+00  2.1451963411659398e+00 -5.9041093605223853e+00
+    5 -2.9163771925406858e+00 -3.3469125795767778e+00  1.2074702271995733e+01
+    6 -8.2989064299109634e+02  9.6019333702746019e+02  1.1479368263554798e+03
+    7  5.7874599781327063e+01 -3.3534004899782047e+02 -1.7140666690005282e+03
+    8  1.4280515483302037e+02 -1.0509296835736738e+02  4.0233508916791158e+02
+    9  8.0984848509892984e+01  7.9600538879323949e+01  3.5197304953971440e+02
+   10  5.3089519971967525e+02 -6.0998490011292904e+02 -1.8376196110683102e+02
+   11 -3.3416542206126132e+00 -4.7793094014847872e+00 -1.0199052646182798e+01
+   12  2.0837669615663014e+01  9.8677112061723466e+00 -6.6548625608899110e+00
+   13  7.7163470869739150e+00 -3.2214585431240983e+00 -1.5772894334856402e-01
+   14 -4.6138099616924144e+00  1.1335989789523175e+00 -8.7660667871438278e+00
+   15  1.6301595500784468e-02  8.3212536519398910e+00  2.0473947103296677e+00
+   16  4.6221177665093472e+02 -3.3124468350620072e+02 -1.1865043968493005e+03
+   17 -4.5568762681260193e+02  3.2159241984961085e+02  1.1980753651190116e+03
+   18  1.2559123433128396e+00  6.6416960179537519e+00 -9.8828717188206667e+00
+   19  1.6184520957282682e+00 -1.6594111991037446e+00  5.6561124623691912e+00
+   20 -3.4526823182395812e+00 -3.1794193851328325e+00  4.2593067040140813e+00
+   21 -8.2751185858113629e+01 -9.5732287273212279e+01  2.5857356387351263e+02
+   22 -1.2725419712336426e+02 -3.0130047541865601e+01 -1.9525589883951992e+02
+   23  2.0949658126542045e+02  1.2461209659837752e+02 -6.2786639875874371e+01
+   24  4.1172843757271806e+01 -2.4243394722584179e+02  1.3127488363630286e+02
+   25 -1.7332727360429820e+02  2.5369868228593855e+01 -1.4477978328562156e+02
+   26  1.3122739460428667e+02  2.1617804360406279e+02  1.4617746318771184e+01
+   27  5.8858131514524516e+01 -2.5934658519982310e+02  1.0378659589349859e+02
+   28 -2.1004851662389484e+02  8.7061736878465183e+01 -1.4131944246679177e+02
+   29  1.5193395589309270e+02  1.7194075642255194e+02  3.8106025733269696e+01
+run_vdwl: 145.774836401433
+run_coul: -142.001672647389
+run_stress: ! |2-
+   5.9383525774485156e+02  6.0808146948988235e+02  4.3447102407954065e+02 -3.1367656108012937e+02 -3.3473859201760604e+01  1.2397858084799522e+02
+run_forces: ! |2
+    1  1.4832995973686170e+01  7.9776687213625252e+01  6.1502475376960476e+01
+    2  1.9653644405660430e+01  1.2276384921396586e+01 -2.5616350279108055e+01
+    3 -2.4593229040543631e+02  1.0324817388734876e+02  8.5000613152551139e+01
+    4 -8.7492562881244140e+00  3.2814846537200122e+00 -6.5557432751371865e+00
+    5 -2.2193986160004506e+00 -1.8736682348780977e+00  1.0432132523702611e+01
+    6  1.1567651108409385e+02 -9.9327087024067481e+01 -1.4166521367866525e+02
+    7  4.0383302895685285e+00 -1.0438666847173314e+01 -4.1479991151179689e+01
+    8 -2.0195494612421022e+01  2.2750024345139270e+01  5.6630890758924743e+01
+    9  1.3863634324490205e+01  6.0273384530541829e+00  5.3346856258210913e+01
+   10  6.4071029621033190e+01 -7.5538706154994941e+01 -7.5482377594635125e+01
+   11 -7.3938990739669297e+00 -6.6541891823595511e+00 -1.6954609981462021e+01
+   12  1.7782670476115754e+01  1.1436818682806711e+01 -6.8461323924619544e+00
+   13  7.0142523732388282e+00 -2.7743547704825042e+00 -2.2972569037802196e-01
+   14 -4.3951111547271191e+00  8.9351928590546470e-01 -7.0768324366602169e+00
+   15 -3.5776161647673893e-01  7.7391165764571905e+00  2.0440411346847966e+00
+   16  5.2356125055814530e+01 -6.8461465060623581e+01  1.4548920682036552e+01
+   17 -1.8339663864786544e+01  1.7659748258170925e+01  3.5971402502023636e+01
+   18  1.7393982522053547e-01  7.1073524680869795e+00 -8.1841236137870848e+00
+   19  2.0603004385900459e+00 -2.0735217551082559e+00  5.3320473022271813e+00
+   20 -3.2409845658166634e+00 -3.2645830355908463e+00  3.4324196803320355e+00
+   21 -8.1437559216355577e+00 -1.1349332196095922e+01  3.1674737849067995e+01
+   22 -1.7185201896219699e+01 -3.0425686380379369e+00 -2.4510915216827922e+01
+   23  2.4562355825010041e+01  1.3401421455896168e+01 -6.2894741072227554e+00
+   24  9.9751672213715388e+00 -2.8727909978269032e+01  2.2125945151340339e+01
+   25 -2.7882046939224672e+01  4.7174965096460877e+00 -2.2641592997635790e+01
+   26  1.5893787897689318e+01  2.4691263883074651e+01  1.0754239197674487e+00
+   27  1.4348611082706770e+00 -3.1909073783329251e+01  8.3825805242462721e+00
+   28 -2.1199284731841054e+01  8.0433746282727565e+00 -1.4196288516485287e+01
+   29  2.1844543766823431e+01  2.2384921438409787e+01  6.2288841155702457e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-python_lj.yaml b/unittest/force-styles/tests/mol-pair-python_lj.yaml
new file mode 100644
index 0000000000..3fdfc74016
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-python_lj.yaml
@@ -0,0 +1,84 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 17:43:06 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair python
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: python 8.0
+pair_coeff: ! |
+  * * py_pot.LJCutFourMol 1 2 3 4 5
+extract: ! ""
+natoms: 29
+init_vdwl: 769.435514792906
+init_coul: 0
+init_stress: ! |2-
+   2.2946767381998088e+03  2.2678657381365460e+03  4.7243519151106429e+03 -7.1780988470145303e+02  7.4887575310966838e+01  6.6120102245877695e+02
+init_forces: ! |2
+    1 -2.3333270280520782e+01  2.6994569437149914e+02  3.3272846064087634e+02
+    2  1.5828556356053875e+02  1.3025009039207578e+02 -1.8629678439291678e+02
+    3 -1.3528896794414970e+02 -3.8704310820833763e+02 -1.4568966779027681e+02
+    4 -7.8711065716056430e+00  2.1350514397069378e+00 -5.5954482385159006e+00
+    5 -2.5176574570051140e+00 -4.0521433317259099e+00  1.2152724590018760e+01
+    6 -8.3190663317166161e+02  9.6394164822795153e+02  1.1509102200593500e+03
+    7  5.8203450078528753e+01 -3.3609017296225795e+02 -1.7179625636751625e+03
+    8  1.4451394464402489e+02 -1.0927477621526437e+02  3.9990606645456256e+02
+    9  7.9156947434424282e+01  8.5273028784047639e+01  3.5032178044455560e+02
+   10  5.3118883961711572e+02 -6.1041002287850051e+02 -1.8355878726411987e+02
+   11 -2.3529706313965852e+00 -5.9077974372794309e+00 -9.6590949174142544e+00
+   12  1.7527250635128208e+01  1.0632931502183142e+01 -7.9255166790323432e+00
+   13  8.0986627188072777e+00 -3.2098926765474505e+00 -1.4901493314069347e-01
+   14 -3.3852521414277610e+00  6.8632949514631936e-01 -8.7507255016682191e+00
+   15 -2.0454999138132079e-01  8.4846157963955502e+00  3.0131699393822955e+00
+   16  4.6326335285928650e+02 -3.3087739742650905e+02 -1.1893031570576952e+03
+   17 -4.5334337404302812e+02  3.1554294172701657e+02  1.2058423549610932e+03
+   18 -1.8858386892154754e-02 -3.3413105589439551e-02  3.1031226584135881e-02
+   19  3.1903169470539515e-04 -2.3995298954361947e-04  1.7429914758179997e-03
+   20 -9.9753030064454588e-04 -1.0201208350586722e-03  3.6991953349520496e-04
+   21 -8.5242126636463254e+01 -9.7217080102121798e+01  2.6907710993670577e+02
+   22 -1.2875154769344783e+02 -3.1201315874597551e+01 -2.0199729243095209e+02
+   23  2.1398315790012467e+02  1.2843060575040113e+02 -6.7068408131976952e+01
+   24  4.3592624416079701e+01 -2.5230268792156562e+02  1.3363345473702583e+02
+   25 -1.7690767587278992e+02  2.8477944982261260e+01 -1.4872562964423125e+02
+   26  1.3330257356659547e+02  2.2381326293485043e+02  1.5068270996853208e+01
+   27  6.1705671019807909e+01 -2.7045854429300255e+02  1.0821183331233215e+02
+   28 -2.1489493703146951e+02  9.2352775183519000e+01 -1.4540033260735669e+02
+   29  1.5319756790138297e+02  1.7811269192006952e+02  3.7183833054110600e+01
+run_vdwl: 144.99121733439
+run_coul: 0
+run_stress: ! |2-
+   6.1910947424358005e+02  6.6812349898828040e+02  4.8166005669601208e+02 -3.2243037433905363e+02 -3.1553495127500625e+01  1.2293864137610495e+02
+run_forces: ! |2
+    1  1.2964191381427986e+01  8.0892463766898743e+01  6.0323463721142069e+01
+    2  1.8550239926888143e+01  1.4016238728353951e+01 -2.2757489148001437e+01
+    3 -2.4823730089528280e+02  1.0508783069196251e+02  8.6172505981756643e+01
+    4 -8.6006869865351767e+00  3.1744189165443339e+00 -6.2092108081116582e+00
+    5 -1.7308191055169313e+00 -2.5575674947797902e+00  1.0273486422902376e+01
+    6  1.1683405293890358e+02 -9.8726786219094180e+01 -1.4208733055613467e+02
+    7  3.8041958263985713e+00 -1.0704991988460705e+01 -4.2399846201367069e+01
+    8 -1.9935762534695186e+01  1.9886759828526795e+01  5.5348231962077570e+01
+    9  1.1205808704436020e+01  1.3198959164683011e+01  4.9879862371149436e+01
+   10  6.4812569038175369e+01 -7.6375096178338595e+01 -7.5660183712959508e+01
+   11 -6.2988185446946430e+00 -8.0952950149914233e+00 -1.6391435626117183e+01
+   12  1.4369525712683764e+01  1.2193091004148052e+01 -8.2528580195976922e+00
+   13  7.3377287957067914e+00 -2.7955925311462675e+00 -1.0304162098803582e-01
+   14 -2.7952228613619492e+00  4.3885108338982148e-01 -7.1101066312581809e+00
+   15 -3.9779877100946709e-01  8.1105950563503288e+00  3.0711189972946089e+00
+   16  5.2787573015811034e+01 -6.7733680417848447e+01  1.5088112278617384e+01
+   17 -1.4633314393749638e+01  1.0014097705511523e+01  4.0800217361197326e+01
+   18 -1.8057970282348051e-02 -3.1590780148621544e-02  2.9639566122554754e-02
+   19  2.5586453211434333e-04 -2.4342393239688300e-04  1.6748438254610368e-03
+   20 -8.8290898809219689e-04 -9.1225710977274350e-04  3.6051894590879177e-04
+   21 -9.0304081561032916e+00 -1.1103433454817829e+01  3.6299916176334428e+01
+   22 -1.6981581435543042e+01 -4.0761763782947185e+00 -2.7498400714898658e+01
+   23  2.5999992597280002e+01  1.5193231067436271e+01 -8.7883538971483457e+00
+   24  1.1753997481833450e+01 -3.3680929542642666e+01  2.2223889003823036e+01
+   25 -2.7860155418603220e+01  5.1330896626531599e+00 -2.3967009562126073e+01
+   26  1.6092479124198338e+01  2.8535719425627722e+01  1.7172356582298487e+00
+   27  2.7712739453658171e+00 -3.6389758020369179e+01  1.0673782030059142e+01
+   28 -2.3268224624332859e+01  1.0849152796202816e+01 -1.5722447060249483e+01
+   29  2.0505150253057547e+01  2.5547554803685497e+01  5.0442166654802838e+00
+...
diff --git a/unittest/force-styles/tests/py_pot.py b/unittest/force-styles/tests/py_pot.py
new file mode 100644
index 0000000000..8cb80a76cc
--- /dev/null
+++ b/unittest/force-styles/tests/py_pot.py
@@ -0,0 +1,33 @@
+from __future__ import print_function
+
+class LAMMPSPairPotential(object):
+    def __init__(self):
+        self.pmap=dict()
+        self.units='lj'
+    def map_coeff(self,name,ltype):
+        self.pmap[ltype]=name
+    def check_units(self,units):
+        if (units != self.units):
+           raise Exception("Conflicting units: %s vs. %s" % (self.units,units))
+
+class LJCutFourMol(LAMMPSPairPotential):
+    def __init__(self):
+        super(LJCutFourMol,self).__init__()
+        self.units='real'
+        self.coeff={'1': {'1': (57220.458984375, 117.1875, 4768.37158203125, 19.53125), '2': (396.00240328788755, 6.89349609375, 33.00020027399063, 1.148916015625), '3': (275682.72513361875, 257.2233543675, 22973.560427801563, 42.870559061250006), '4': (193062.6401184066, 200.31803764867476, 16088.553343200549, 33.38633960811246), '5': (219401.24669848208, 213.54552859539564, 18283.437224873505, 35.590921432565935)}, '2': {'1': (396.00240328788755, 6.89349609375, 33.00020027399063, 1.148916015625), '2': (0.24, 0.12, 0.02, 0.02), '3': (3530.7972054655893, 20.583869040000007, 294.2331004554658, 3.430644840000001), '4': (5.859375e-05, 0.001875, 4.8828125e-06, 0.0003125), '5': (2726.0378943788915, 16.831463637644212, 227.1698245315743, 2.8052439396073683)}, '3': {'1': (275682.72513361875, 257.2233543675, 22973.560427801563, 42.870559061250006), '2': (3530.7972054655893, 20.583869040000007, 294.2331004554658, 3.430644840000001), '3': (1106804.6444225737, 515.3960755200002, 92233.72036854782, 85.89934592000003), '4': (793466.3439000695, 406.10205934924875, 66122.19532500578, 67.68367655820813), '5': (889052.2891953762, 429.8674775516488, 74087.69076628136, 71.64457959194146)}, '4': {'1': (193062.6401184066, 200.31803764867476, 16088.553343200549, 33.38633960811246), '2': (5.859375e-05, 0.001875, 4.8828125e-06, 0.0003125), '3': (793466.3439000695, 406.10205934924875, 66122.19532500578, 67.68367655820813), '4': (567117.2043277561, 319.50132516, 47259.767027313, 53.250220860000006), '5': (636596.9403948045, 338.50767978151515, 53049.74503290038, 56.41794663025252)}, '5': {'1': (219401.24669848208, 213.54552859539564, 18283.437224873505, 35.590921432565935), '2': (2726.0378943788915, 16.831463637644212, 227.1698245315743, 2.8052439396073683), '3': (889052.2891953762, 429.8674775516488, 74087.69076628136, 71.64457959194146), '4': (636596.9403948045, 338.50767978151515, 53049.74503290038, 56.41794663025252), '5': (713801.551928242, 358.44703841304585, 59483.46266068683, 59.74117306884097)}}
+
+    def compute_force(self,rsq,itype,jtype):
+        coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
+        r2inv  = 1.0/rsq
+        r6inv  = r2inv*r2inv*r2inv
+        lj1 = coeff[0]
+        lj2 = coeff[1]
+        return (r6inv * (lj1*r6inv - lj2))*r2inv
+
+    def compute_energy(self,rsq,itype,jtype):
+        coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
+        r2inv  = 1.0/rsq
+        r6inv  = r2inv*r2inv*r2inv
+        lj3 = coeff[2]
+        lj4 = coeff[3]
+        return (r6inv * (lj3*r6inv - lj4))

From b91419397d7b0deab5ab9897f8d47cb5264b9a82 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 21:49:03 -0400
Subject: [PATCH 094/122] update (some) kspace tests to run faster

---
 .../force-styles/tests/kspace-pppm_ad.yaml    | 122 +++++++++---------
 .../force-styles/tests/kspace-pppm_cg_ad.yaml |  86 ++++++------
 .../tests/kspace-pppm_tip4p_ad.yaml           | 122 +++++++++---------
 3 files changed, 165 insertions(+), 165 deletions(-)

diff --git a/unittest/force-styles/tests/kspace-pppm_ad.yaml b/unittest/force-styles/tests/kspace-pppm_ad.yaml
index 2c86e3e09c..5ee4850443 100644
--- a/unittest/force-styles/tests/kspace-pppm_ad.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_ad.yaml
@@ -1,6 +1,6 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Mon Aug  3 23:41:05 202
+date_generated: Thu Aug  6 21:47:29 202
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
@@ -9,8 +9,8 @@ prerequisites: ! |
 pre_commands: ! ""
 post_commands: ! |
   pair_modify compute no
-  kspace_style pppm 1.0e-6
-  kspace_modify gewald 0.3
+  kspace_style pppm 1.0e-4
+  kspace_modify gewald 0.215
   kspace_modify diff ad
 input_file: in.fourmol
 pair_style: coul/long 8.0
@@ -23,67 +23,67 @@ init_coul: 0
 init_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 init_forces: ! |2
-    1 -5.2190552483240504e-01  8.2215660125449910e-02  2.1562510687635308e-01
-    2  2.1688492922158006e-01 -2.7925754494210148e-01 -1.3475851711075856e-01
-    3 -3.4433780539372766e-02 -9.3080401397713161e-03  1.9946515121537497e-02
-    4  1.6298363144871159e-01  2.8852574995354187e-02 -7.7991973020595448e-02
-    5  1.6020080634095873e-01  7.5444652671782991e-02 -3.7755259818804385e-02
-    6  5.6477072987817123e-01  4.1662939458948800e-01 -6.7626554141135908e-01
-    7 -3.4225036495285266e-01 -3.9975321844717421e-01  3.9309446284614519e-01
-    8 -1.4147017312863627e-01 -6.1703403264688339e-01  3.3918069668674772e-01
-    9  1.8232198380374839e-01  3.2014912718177990e-01  5.0759587052937802e-02
-   10 -5.1657897166574047e-02  1.1069981259090211e-01 -1.4453578529580773e-02
-   11 -8.4673206429331058e-02  1.5094729097074927e-01 -3.9280952977654118e-02
-   12  4.5740376190440463e-01 -4.2661352934770252e-01  3.4598069576133893e-02
-   13 -1.5597055294038675e-01  1.1610500483923950e-01  2.6864655811928758e-02
-   14 -1.7227861422280979e-01  1.3657106446192188e-01  1.0362233925080433e-02
-   15 -1.3780327920314928e-01  8.5582114730635261e-02 -1.4351270198922383e-02
-   16 -3.4323156212151129e-01  4.3357019531694702e-01  5.3239325221806300e-01
-   17  1.3402214386771832e-01 -4.1305079865155553e-01 -7.8800470348767349e-01
-   18  7.3014951850334719e-01  1.5462800166860855e+00 -1.3880551411655564e+00
-   19 -2.5908782420113941e-01 -7.7455581497150594e-01  7.7125030861538357e-01
-   20 -3.9391369036316565e-01 -7.0342769415374096e-01  7.3132018323692538e-01
-   21  5.1910913958843041e-01  5.4313103019469455e-01 -1.1628229618860246e+00
-   22 -2.9473410777301406e-01 -1.2311564595211141e-01  5.8336226019074866e-01
-   23 -2.8782785670419653e-01 -2.9274193967355583e-01  5.5604399887687406e-01
-   24  6.2322817487943091e-02  1.7445317328698158e+00 -2.7815756488577065e-01
-   25  1.2981924994005456e-01 -7.0432397581382311e-01  2.2595768386921172e-01
-   26 -2.2236541834270865e-01 -9.7444382994819789e-01  7.4657003819541226e-02
-   27 -8.5888765373480247e-01  1.6510887259944620e+00 -9.3669589163422240e-01
-   28  5.7120372216050941e-01 -9.1801674838950753e-01  5.4086807462233377e-01
-   29  4.1158865003556910e-01 -8.0556698320749920e-01  4.4319718513097422e-01
+    1 -1.9313398561312636e-01  6.3864427186727468e-02 -4.1494213287899845e-02
+    2  5.6317132493679992e-02 -8.6298642559648128e-02  6.8182407897553740e-02
+    3 -1.2835880459998061e-02 -1.7006971980847579e-03 -5.9501089714917026e-04
+    4  6.7729375114707169e-02  8.5903745188583482e-03  2.8706653877727537e-03
+    5  6.6965658624797239e-02  1.2688498620343529e-02  4.2789865848532147e-03
+    6  1.5485704501058456e-01  9.5173713577734159e-02  6.3185834923271567e-02
+    7 -9.8175601480548033e-02 -1.1543239914122649e-01 -1.0537282125803248e-01
+    8 -3.3953614520419506e-02 -1.3561007717784576e-01 -7.7594006309338034e-02
+    9  2.1731710528343783e-02  8.4350064976731309e-02  6.4486305848842268e-02
+   10 -2.2274679736490947e-02  2.9656490817264961e-02  2.4365522292899924e-02
+   11 -3.2580232962233655e-02  4.0918448508312451e-02  3.1835071033659790e-02
+   12  1.7808502652663857e-01 -9.9540974119839143e-02 -1.1984445482782768e-01
+   13 -7.4678086668011234e-02  3.5955157018974442e-02  4.5903700242079785e-02
+   14 -5.8318917452516758e-02  3.3974532940594881e-02  3.7487862229598615e-02
+   15 -5.4386037512501331e-02  1.5795755635346149e-02  3.6544903709328759e-02
+   16 -2.1079811054556039e-01  1.7545817439220099e-01  2.0642617277228040e-01
+   17  1.5819994471791454e-01 -1.9813600755950306e-01 -1.8308142788718698e-01
+   18  4.1747507829929870e-01  4.2506712590274143e-01 -3.7736487474429620e-01
+   19 -1.4637020634604592e-01 -2.0183092648863252e-01  1.6816521772945758e-01
+   20 -1.9563587244188144e-01 -2.3524054804006078e-01  2.1936712621458349e-01
+   21  4.2667144418618003e-01 -3.5475577403802229e-02 -3.4913294011660428e-01
+   22 -2.2018852110512022e-01  8.7630006390870596e-02  1.3244316884646937e-01
+   23 -1.4831457499605391e-01  3.2407385283717949e-02  1.7688312013139823e-01
+   24  2.1606728133543154e-01  4.2469205180766229e-01  1.2519276138468843e-01
+   25 -1.7094459185685824e-02 -1.7740820460156376e-01 -6.3515324207953179e-03
+   26 -1.4084777152954484e-01 -2.5117797708606282e-01 -9.9719145133169762e-02
+   27 -4.3282229291710334e-01  2.9358335154967208e-01 -2.1221413102195680e-01
+   28  2.4361083442500064e-01 -1.7117454921092587e-01  1.6183660053434065e-01
+   29  1.9577146676018981e-01 -9.6120741045948560e-02  1.3470713479964430e-01
 run_vdwl: 0
 run_coul: 0
 run_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_forces: ! |2
-    1 -5.0851035689707347e-01  8.3696555043868248e-02  2.3876103578012289e-01
-    2  2.0269500296160084e-01 -2.8566084530493419e-01 -1.4768980230715259e-01
-    3 -3.4149549824842813e-02 -9.1096255360812017e-03  2.1027124878922020e-02
-    4  1.6407322665447230e-01  2.7543237880400185e-02 -8.1650381125245516e-02
-    5  1.5795307453619775e-01  7.5146642808884764e-02 -4.3102318836215306e-02
-    6  5.5858655824964387e-01  4.1062166071688444e-01 -7.0833320830121149e-01
-    7 -3.4252896722559306e-01 -4.0301916145464445e-01  4.1400582326311725e-01
-    8 -1.2891789242336010e-01 -6.1369656246734849e-01  3.7324458574304409e-01
-    9  1.7198056029026496e-01  3.1561822993733335e-01  2.9064184554255378e-02
-   10 -5.3384756870646026e-02  1.1163429145031226e-01 -1.9088184643301136e-02
-   11 -8.6639665929675702e-02  1.5448768096869939e-01 -4.3306360587871774e-02
-   12  4.6274725673167144e-01 -4.2644123215982821e-01  5.4479106601223251e-02
-   13 -1.5766900006413620e-01  1.1680271709764924e-01  2.0763662244827025e-02
-   14 -1.7360426441134205e-01  1.3767109040914424e-01  5.6888469695047074e-03
-   15 -1.3805221342682228e-01  8.4201012576434475e-02 -2.2177896561252766e-02
-   16 -3.5518996943169867e-01  4.4006867240492986e-01  5.1082655547890199e-01
-   17  1.4400857876322506e-01 -4.0699830909162821e-01 -7.6530886527820341e-01
-   18  7.7393165302423195e-01  1.6017507072615027e+00 -1.3409853624530406e+00
-   19 -2.7071818390746438e-01 -7.9223345352994712e-01  7.5621073676474493e-01
-   20 -4.2049840596814830e-01 -7.3420774282105383e-01  7.0848870900832073e-01
-   21  5.2122509312530685e-01  4.5597505930162413e-01 -1.1107261761660470e+00
-   22 -2.9128515790641207e-01 -8.0613672237653297e-02  5.6064446348032770e-01
-   23 -2.8861393156712373e-01 -2.5701868264885419e-01  5.3100694843604468e-01
-   24  7.6698855685783468e-02  1.6940933642215197e+00 -2.6162067912782094e-01
-   25  1.1767506627649887e-01 -6.8175455522281470e-01  2.1303383143101082e-01
-   26 -2.2407094233551839e-01 -9.4780669819062580e-01  6.5351553291355655e-02
-   27 -8.6753518072936853e-01  1.6458040748756146e+00 -8.8831962627355365e-01
-   28  5.7555739921439630e-01 -9.1151110474305508e-01  5.1452525143161265e-01
-   29  4.1455128111018325e-01 -8.0436495399115582e-01  4.1605616735204209e-01
+    1 -1.8834250898963276e-01  6.6657076406123394e-02 -2.8423653472418250e-02
+    2  5.0923071028935410e-02 -9.0650511069806081e-02  6.0396122279250133e-02
+    3 -1.2758684306909423e-02 -1.6199659088781395e-03  3.1382046012833895e-05
+    4  6.8052317652903524e-02  8.0871934574719348e-03  5.8783186265100329e-04
+    5  6.6433085284026569e-02  1.2674987427638911e-02  1.4507122141459376e-03
+    6  1.5195556646802180e-01  9.4313651396653084e-02  4.6281834183838161e-02
+    7 -9.6734515351225833e-02 -1.1691091822132349e-01 -9.3363297209904078e-02
+    8 -2.8686342543166127e-02 -1.3685902500722896e-01 -6.0702274355585131e-02
+    9  1.7752282360268889e-02  8.4682996719503065e-02  5.3777039120298617e-02
+   10 -2.3092230505114924e-02  3.0358745050258186e-02  2.2056143342835642e-02
+   11 -3.3564720137186310e-02  4.2660115844543017e-02  2.9432629196959298e-02
+   12  1.8139531601945827e-01 -1.0042886865462694e-01 -1.1066445221288242e-01
+   13 -7.5669074676155190e-02  3.6473097557565760e-02  4.2965417776918563e-02
+   14 -5.9335575599583801e-02  3.4570229129931164e-02  3.4983405107809333e-02
+   15 -5.4955202279481169e-02  1.5388708047612044e-02  3.3116925132106567e-02
+   16 -2.1583076104063117e-01  1.8051729698826868e-01  1.9344615122256537e-01
+   17  1.6241614088828718e-01 -1.9899296834923794e-01 -1.7216162196310389e-01
+   18  4.3300181355249967e-01  4.4983796325005648e-01 -3.6432975738591439e-01
+   19 -1.5156438441617784e-01 -2.1065801940840148e-01  1.6705699261441542e-01
+   20 -2.0487366490054901e-01 -2.4877658176123033e-01  2.1523933399595022e-01
+   21  4.3071279201140239e-01 -6.6862628973778454e-02 -3.3261171272630896e-01
+   22 -2.2246283899632374e-01  1.0273601452208653e-01  1.2833540947417071e-01
+   23 -1.4883424588934729e-01  4.6269968481073787e-02  1.7019654069606110e-01
+   24  2.2345966276517115e-01  4.1782918262451740e-01  1.2498080691733360e-01
+   25 -2.2175388259662289e-02 -1.7496733148287461e-01 -1.0426151543470073e-02
+   26 -1.4290914232963503e-01 -2.4822575910830108e-01 -9.9990437530984994e-02
+   27 -4.3508837805285555e-01  2.9335030557200770e-01 -1.9835661811860353e-01
+   28  2.4497908878851685e-01 -1.6945397252793437e-01  1.5382225140636954e-01
+   29  1.9610679902546660e-01 -9.6274057135849439e-02  1.2680150906039087e-01
 ...
diff --git a/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml b/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml
index 8a287554c3..603edc9401 100644
--- a/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml
@@ -1,6 +1,6 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Mon Aug  3 23:43:09 202
+date_generated: Thu Aug  6 21:48:24 202
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
@@ -13,8 +13,8 @@ post_commands: ! |
   set atom 28*29 charge 0.0
   set type 5 charge 0.0
   pair_modify compute no
-  kspace_style pppm/cg 1.0e-6
-  kspace_modify gewald 0.3
+  kspace_style pppm/cg 1.0e-4
+  kspace_modify gewald 0.215
   kspace_modify diff ad
 input_file: in.fourmol
 pair_style: coul/long 8.0
@@ -27,26 +27,26 @@ init_coul: 0
 init_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 init_forces: ! |2
-    1 -2.6243178547330953e-01  6.3481415744192735e-02  2.5755647326324360e-01
-    2  7.2210306482009740e-02 -2.6365981923162723e-01 -7.6027292130687638e-02
-    3 -2.0410037459139996e-02 -7.8518193670713866e-03  1.6906150414195745e-02
-    4  1.3915939229173485e-01  2.2627880620035581e-03 -4.0378935516435163e-02
-    5  7.8194018232840473e-02  5.8018701824568544e-02 -6.0263079331701309e-02
-    6  1.6117380184714480e-02  5.4780294941511365e-01 -5.9899597328599008e-01
-    7  7.4101754686267826e-02 -5.2984781742029785e-01  2.8761020474946458e-01
-    8  5.1696693743970212e-01 -8.4212250878844264e-01  3.9221247456711178e-01
-    9 -2.8721021186708934e-01  3.8853963166022182e-01 -8.8596376680957767e-02
-   10 -1.4114521953136006e-01  1.7100290143827235e-01 -2.1016604342927257e-02
-   11 -1.9796849846116105e-01  2.3800148938029006e-01 -6.9177818209839537e-02
-   12  5.9813035207327492e-01 -6.6558955035566358e-01  1.8078261589424297e-01
-   13 -1.4431391318097339e-01  2.1118780974471676e-01 -3.8048223733437046e-02
-   14 -2.1061674466119099e-01  1.9831789008632270e-01 -4.3961390702224316e-02
-   15 -1.8504976371730819e-01  1.4558081062791889e-01 -6.3685012045141168e-02
-   16 -8.7051562745567046e-01  8.0821464233176477e-01  7.4012194259013098e-01
-   17  6.8535736961229954e-01 -5.4356979603996858e-01 -9.1540971121486203e-01
-   18  9.0628015391123562e-01  1.6156882887934720e+00 -1.6719002721702105e+00
-   19 -3.2803933630115273e-01 -8.1632886577080033e-01  9.6629656175889733e-01
-   20 -4.4051767499796984e-01 -7.7815834293134811e-01  8.4540747288240947e-01
+    1 -2.3559062989381017e-02  1.2419746940389836e-01  3.6773919377435460e-02
+    2 -4.3312499511010023e-02 -1.2940545786478130e-01  4.2368329334555532e-02
+    3 -4.1090511809183392e-03 -1.0551610646304583e-03  1.3306404862247594e-03
+    4  4.2446089912588310e-02 -4.9684775272718588e-03  4.3163056794198636e-03
+    5  2.3499811890920229e-02  1.1359974734512111e-02 -1.6267450894700483e-02
+    6 -1.2310803987491635e-01  1.7901317376486239e-01  1.3544593354232571e-02
+    7  1.3496620025025632e-01 -1.8671301247059957e-01 -9.0069245927915487e-02
+    8  2.4101811648340676e-01 -2.7047683572299908e-01  1.3424260278590608e-02
+    9 -1.6102783211287894e-01  1.5729430747905715e-01 -9.4527005123362547e-03
+   10 -5.3104652273768982e-02  5.5389629674367051e-02  8.2227241421613927e-03
+   11 -7.0192098361258060e-02  7.5269881462812716e-02  4.7330221051256980e-03
+   12  2.2450670464275199e-01 -1.8151230431938342e-01 -3.1196795237860096e-02
+   13 -6.5340623980921053e-02  6.4129968234713480e-02  1.0474811967897506e-02
+   14 -7.3960847853489248e-02  5.4597432143533693e-02  1.0248471389407203e-02
+   15 -7.2643653595137594e-02  3.7893942455697237e-02  1.0500037852995043e-02
+   16 -3.4774175911300803e-01  3.2917846221661612e-01  1.6929792420872256e-01
+   17  3.3006769938022962e-01 -3.0524410115387501e-01 -1.8497053050694354e-01
+   18  5.2708850586643785e-01  5.1243043099600449e-01 -4.4604774441583178e-01
+   19 -2.0343614306628427e-01 -2.4454555641856374e-01  2.4778437601078010e-01
+   20 -2.1563614663930278e-01 -2.9248454680272057e-01  2.4813586252172637e-01
    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
@@ -61,26 +61,26 @@ run_coul: 0
 run_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_forces: ! |2
-    1 -2.5238704269472467e-01  7.8109211236903411e-02  2.7457188012725731e-01
-    2  6.0166369258509753e-02 -2.7716302738274262e-01 -9.2325064750280558e-02
-    3 -2.0385750922143300e-02 -7.4115877582968974e-03  1.7722890079036057e-02
-    4  1.4010060016714171e-01  6.0554873231484431e-04 -4.4104260665722553e-02
-    5  7.7634465932595223e-02  5.6659926777584954e-02 -6.2492580122084383e-02
-    6  1.7944902202958236e-02  5.4047287556800272e-01 -6.2633356849966371e-01
-    7  7.0852335155610874e-02 -5.3347310633932465e-01  3.1198393100321459e-01
-    8  5.1912517816057102e-01 -8.3998158661101896e-01  4.1406757404703964e-01
-    9 -2.8949000164711225e-01  3.8553253341622445e-01 -9.6305549372637009e-02
-   10 -1.4125869237555647e-01  1.7153881404366969e-01 -2.4242770071896243e-02
-   11 -1.9815473720125482e-01  2.3999400069516061e-01 -7.2815946513521052e-02
-   12  6.0163746584149269e-01 -6.6340909699241479e-01  1.9267169670190931e-01
-   13 -1.4511305617362821e-01  2.1000483109499868e-01 -4.0927860608506568e-02
-   14 -2.1225498826978989e-01  1.9909434532945869e-01 -4.7459613845167378e-02
-   15 -1.8579004711594502e-01  1.4355184618295208e-01 -6.8567243355705687e-02
-   16 -8.6801454850825788e-01  8.1287960974078244e-01  7.2658360126751365e-01
-   17  6.8293240110629350e-01 -5.4626838358807861e-01 -9.0618127747183086e-01
-   18  9.4712184031094371e-01  1.6607763074495554e+00 -1.6014316953147449e+00
-   19 -3.4093603676695722e-01 -8.2820215278068332e-01  9.3655513006566982e-01
-   20 -4.6542073867597039e-01 -8.0237046056720795e-01  8.0842931457880551e-01
+    1 -2.0387329742678935e-02  1.3093485626198467e-01  4.4941845234883940e-02
+    2 -4.7190224794547327e-02 -1.3591566011769315e-01  3.4874814664466743e-02
+    3 -4.1211083826759969e-03 -8.4396978751134918e-04  1.7553081065953371e-03
+    4  4.2824292713787238e-02 -5.6946135413426290e-03  2.4590868069811534e-03
+    5  2.3458478045016443e-02  1.0696770181014904e-02 -1.7448455829307621e-02
+    6 -1.2354294993678852e-01  1.7625775426118406e-01  5.4611471808742741e-04
+    7  1.3525616811583585e-01 -1.8757173987773404e-01 -7.7274432000122809e-02
+    8  2.4306961559298867e-01 -2.7045133134989363e-01  2.3670636141555346e-02
+    9 -1.6251791877317776e-01  1.5695333863221955e-01 -1.3810666834331926e-02
+   10 -5.3421929184117957e-02  5.5794275459234426e-02  6.7768496881506256e-03
+   11 -7.0594977492813057e-02  7.6403957714245907e-02  2.8353383786184601e-03
+   12  2.2672095759286723e-01 -1.8117688574287416e-01 -2.5266618876046022e-02
+   13 -6.5914691787391955e-02  6.3934857391220679e-02  8.8183103202033562e-03
+   14 -7.4848063365856657e-02  5.4941937494976181e-02  8.1042650425130099e-03
+   15 -7.3335632928108713e-02  3.7250978324250415e-02  8.2913944550204125e-03
+   16 -3.4877583051352978e-01  3.3351834698654859e-01  1.6281666597009442e-01
+   17  3.3087423876987276e-01 -3.0809932712483523e-01 -1.8187708498145894e-01
+   18  5.4091814458990728e-01  5.3115175250231761e-01 -4.2121309828638348e-01
+   19 -2.0915508523828744e-01 -2.5027627930253804e-01  2.3836304552818319e-01
+   20 -2.2353933354661040e-01 -3.0241604635861430e-01  2.3639519785962915e-01
    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
diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml
index 798e52aa22..a23d76cb53 100644
--- a/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml
@@ -1,6 +1,6 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Mon Aug  3 23:55:16 202
+date_generated: Thu Aug  6 21:47:22 202
 epsilon: 2e-13
 prerequisites: ! |
   atom full
@@ -11,8 +11,8 @@ pre_commands: ! |
   variable newton_pair index on
 post_commands: ! |
   pair_modify compute no
-  kspace_style pppm/tip4p 1.0e-6
-  kspace_modify gewald 0.3
+  kspace_style pppm/tip4p 1.0e-4
+  kspace_modify gewald 0.215
   kspace_modify diff ad
 input_file: in.fourmol
 pair_style: tip4p/long 5 2 5 1 0.15 10.0
@@ -25,67 +25,67 @@ init_coul: 0
 init_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 init_forces: ! |2
-    1 -5.0609973696724209e-01  6.3417678632279470e-02  2.0370309301949294e-01
-    2  2.1108912197365223e-01 -2.6860872989962176e-01 -1.0259915019864176e-01
-    3 -3.1999170523463502e-02 -8.5810126725330733e-03  1.9053716562649370e-02
-    4  1.6015922131064808e-01  2.0043011110608477e-02 -6.9102322253337470e-02
-    5  1.4369083372441679e-01  6.8657422619907760e-02 -4.1996598412535079e-02
-    6  4.5021875316559007e-01  4.3405524027865033e-01 -6.5927420995352248e-01
-    7 -2.6428890757314655e-01 -4.1582626198235578e-01  3.6692014025967074e-01
-    8  1.1786941545585178e-02 -6.6522481048377391e-01  3.6444042030519974e-01
-    9  7.1516985810502295e-02  3.4486254140481082e-01  8.5718416595095201e-03
-   10 -7.2928378426283177e-02  1.2460692593056817e-01 -2.0588668289567021e-02
-   11 -1.0862522812185589e-01  1.7071709146751679e-01 -5.0793280888718748e-02
-   12  4.8638282063181637e-01 -4.8014885038496141e-01  8.6590738427800421e-02
-   13 -1.5505320474685988e-01  1.3671530076588628e-01  2.3592411812240186e-03
-   14 -1.7699392022831739e-01  1.4730256625069910e-01 -5.8529346772700280e-03
-   15 -1.4806087286747094e-01  1.0170752306476480e-01 -2.7457516193855846e-02
-   16 -4.8967646514916641e-01  5.2897029885123636e-01  5.3523798799413058e-01
-   17  2.9800077560472255e-01 -4.4973302880835048e-01 -7.8159874634204041e-01
-   18  7.5237101814143525e-01  1.5815489939899579e+00 -1.4822955748170463e+00
-   19 -2.6546764665252903e-01 -7.9402375943036785e-01  8.2519011843178069e-01
-   20 -4.0033733824598006e-01 -7.3110699881668950e-01  7.7264666948712701e-01
-   21  2.7222781110249972e-01  2.3607050917531791e-01 -4.3888557949981372e-01
-   22 -1.5293680591103528e-01  1.6920020978049774e-02  2.4538809960500610e-01
-   23 -1.6410241927694583e-01 -1.6108568919717309e-01  2.0037855975747618e-01
-   24  1.6316129541372582e-01  1.0184180991487066e+00 -3.8152374260882818e-03
-   25  9.7468571318119493e-02 -3.5996040698800125e-01  8.8572257829386034e-02
-   26 -2.5581220860794185e-01 -6.1930198380768031e-01 -5.9414907731894548e-02
-   27 -5.8399922613152733e-01  8.8707349042340389e-01 -5.8766403778523779e-01
-   28  4.3689370345937567e-01 -5.0300321110150226e-01  3.5872126584384134e-01
-   29  2.2147107722307835e-01 -4.2408403638669800e-01  2.5428723560307276e-01
+    1 -1.6809785304537112e-01  7.7243293472582270e-02 -3.1124015681821427e-02
+    2  4.1980726001272201e-02 -9.6344727019999465e-02  6.8723267889623407e-02
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+    7 -5.4981384502420315e-02 -1.2729624783370946e-01 -1.0702409664447440e-01
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+   11 -4.0919623037572878e-02  4.9133428122900509e-02  2.4530008114216417e-02
+   12  1.9043975717948627e-01 -1.1915737702049632e-01 -9.4724767025785736e-02
+   13 -7.3913695596029436e-02  4.2717183776560232e-02  3.5060402153440820e-02
+   14 -6.1308334461175361e-02  3.8084837215597481e-02  3.0694894312647970e-02
+   15 -5.9247666663936910e-02  2.1420139829611457e-02  2.9880552760819527e-02
+   16 -2.5519071529730791e-01  2.1678768799299591e-01  1.8106595531363562e-01
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+   18  4.3415261511745867e-01  4.5487600177274173e-01 -4.0861338791658314e-01
+   19 -1.5381320430133674e-01 -2.1675144413868330e-01  1.9242923974024728e-01
+   20 -1.9823792937308013e-01 -2.5292537400352705e-01  2.3347012008216270e-01
+   21  2.7142965848670586e-01 -7.0295045502922357e-02 -1.1577547904008423e-01
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+   24  1.9448232085504302e-01  2.6282345563046650e-01  1.4182532400836689e-01
+   25 -8.4042575595479271e-03 -1.1474987223327508e-01 -1.9078352702527650e-02
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+   29  1.0553599473930267e-01 -1.5396091614757832e-02  9.1984572638783749e-02
 run_vdwl: 0
 run_coul: 0
 run_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_forces: ! |2
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-    2  1.9662077507733330e-01 -2.7643487674976808e-01 -1.1684697891775864e-01
-    3 -3.1731808112435901e-02 -8.3304467631378151e-03  2.0089145948949262e-02
-    4  1.6104256598384725e-01  1.8736491742620355e-02 -7.2828493400390035e-02
-    5  1.4164863206476919e-01  6.8101211822455932e-02 -4.6617939788228396e-02
-    6  4.4555180488673507e-01  4.2756820712442201e-01 -6.9051991352770647e-01
-    7 -2.6492445079748889e-01 -4.1938040663052750e-01  3.8898802880061778e-01
-    8  2.1613052018595914e-02 -6.6125343076589438e-01  3.9535515818401795e-01
-    9  6.3266560453393808e-02  3.3967763982182431e-01 -9.5405421432656901e-03
-   10 -7.4149413409406881e-02  1.2528101465822972e-01 -2.4756438866316968e-02
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-   12  4.9105980405634592e-01 -4.7895221606618338e-01  1.0428130468315985e-01
-   13 -1.5654729035965687e-01  1.3679823195043586e-01 -2.7177477266231722e-03
-   14 -1.7832005880591525e-01  1.4827465594000525e-01 -1.0223721243510290e-02
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-   16 -4.9694811561602409e-01  5.3352592094875484e-01  5.1675075189553876e-01
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+   16 -2.5878563532782828e-01  2.2115632012914738e-01  1.7013872757996668e-01
+   17  2.1682302313483293e-01 -2.3060773748883762e-01 -1.6026158840957294e-01
+   18  4.4898801509343816e-01  4.7792857022602275e-01 -3.9208356519291421e-01
+   19 -1.5901216465920184e-01 -2.2478034484596351e-01  1.8906116902548784e-01
+   20 -2.0699071563879207e-01 -2.6542183627950383e-01  2.2730292314095973e-01
+   21  2.7420236009719984e-01 -9.0375179207321063e-02 -1.0621302555517549e-01
+   22 -1.4319312663828224e-01  1.1158957786318151e-01  3.9044766887204208e-02
+   23 -6.8960913905078261e-02  5.7269183408297925e-02  7.2072688404076241e-02
+   24  1.9906301545208713e-01  2.6110100621290372e-01  1.3838213072573724e-01
+   25 -1.2270276865203059e-02 -1.1406791377804390e-01 -2.1122481536264309e-02
+   26 -1.2083309670186375e-01 -1.8011753211776035e-01 -9.9687933435588183e-02
+   27 -2.9760109703929560e-01  1.4824157042986708e-01 -1.2831121563427098e-01
+   28  1.7494250607632428e-01 -7.7334099291327382e-02  1.1251135785411925e-01
+   29  1.0569277390627015e-01 -1.5202257915681323e-02  8.7850209707002996e-02
 ...

From 522a76694f4492f0f96d61fa3bec05c52258a0bf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 21:52:37 -0400
Subject: [PATCH 095/122] test pppm with triclinic cell

---
 .../force-styles/tests/kspace-pppm_tri.yaml   | 89 +++++++++++++++++++
 1 file changed, 89 insertions(+)
 create mode 100644 unittest/force-styles/tests/kspace-pppm_tri.yaml

diff --git a/unittest/force-styles/tests/kspace-pppm_tri.yaml b/unittest/force-styles/tests/kspace-pppm_tri.yaml
new file mode 100644
index 0000000000..8c8c499a2c
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_tri.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 21:44:44 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair coul/long
+  kspace pppm
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  change_box all triclinic
+  kspace_style pppm 1.0e-6
+  kspace_modify gewald 0.3
+input_file: in.fourmol
+pair_style: coul/long 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.2183375574171142e-01  8.2088513830148452e-02  2.1554695122903370e-01
+    2  2.1679512088521097e-01 -2.7925054473353955e-01 -1.3481717613856720e-01
+    3 -3.4423745698034969e-02 -9.3084263612578742e-03  1.9960109248653678e-02
+    4  1.6297508050875215e-01  2.8854269896860466e-02 -7.8030503808075788e-02
+    5  1.6016421652252869e-01  7.5442591418919000e-02 -3.7776569086988086e-02
+    6  5.6469394967543407e-01  4.1677865321473440e-01 -6.7668443735974571e-01
+    7 -3.4199751272314172e-01 -3.9985671400755746e-01  3.9339502334866217e-01
+    8 -1.4132729802653948e-01 -6.1682877995012975e-01  3.3958279138647518e-01
+    9  1.8227599047046700e-01  3.2004766629651882e-01  5.0826923282297133e-02
+   10 -5.1635389276393981e-02  1.1066707387290672e-01 -1.4428875497071690e-02
+   11 -8.4648714481992210e-02  1.5095093746135288e-01 -3.9238219509525808e-02
+   12  4.5731693970007009e-01 -4.2654740910028288e-01  3.4756354040516538e-02
+   13 -1.5596419837372527e-01  1.1611785520281877e-01  2.6840250429530140e-02
+   14 -1.7225586697802245e-01  1.3657964605265963e-01  1.0358324959097547e-02
+   15 -1.3778132586586339e-01  8.5583968989829978e-02 -1.4414101619454984e-02
+   16 -3.4295097720058537e-01  4.3353014016825231e-01  5.3260706423539395e-01
+   17  1.3383809131932881e-01 -4.1289564240499149e-01 -7.8825788189444268e-01
+   18  7.2981065085029129e-01  1.5460777471573048e+00 -1.3885026468052717e+00
+   19 -2.5911868345587530e-01 -7.7448959940272577e-01  7.7123329448185041e-01
+   20 -3.9358171595551755e-01 -7.0323344277230992e-01  7.3181098293811708e-01
+   21  5.1846654110740320e-01  5.4306311461376722e-01 -1.1633572663490082e+00
+   22 -2.9451499269922421e-01 -1.2308466332665310e-01  5.8327177346378023e-01
+   23 -2.8780212460171312e-01 -2.9287134674325338e-01  5.5639905723391692e-01
+   24  6.2400881706040336e-02  1.7442667767335935e+00 -2.7865993529182598e-01
+   25  1.2973159830953451e-01 -7.0437207382104361e-01  2.2613940161898599e-01
+   26 -2.2217936257384585e-01 -9.7466934959305329e-01  7.4591234142412657e-02
+   27 -8.5898344443653318e-01  1.6507231590423543e+00 -9.3722186738699020e-01
+   28  5.7098653921389486e-01 -9.1770655626525788e-01  5.4086349531365918e-01
+   29  4.1154350781976456e-01 -8.0565756546996325e-01  4.4320644939458637e-01
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -5.0843742364990996e-01  8.3569106126126350e-02  2.3869004681808798e-01
+    2  2.0260518935158200e-01 -2.8566793801959689e-01 -1.4775769810701245e-01
+    3 -3.4139505427391567e-02 -9.1102369058085123e-03  2.1040845653368005e-02
+    4  1.6406465791494448e-01  2.7545164595545651e-02 -8.1691792626280776e-02
+    5  1.5791593796909401e-01  7.5144624449178840e-02 -4.3123965421254067e-02
+    6  5.5851312864985392e-01  4.1077224620909003e-01 -7.0875889426565009e-01
+    7 -3.4227897192321832e-01 -4.0312831620871242e-01  4.1430278385622954e-01
+    8 -1.2878261710692060e-01 -6.1348587718341163e-01  3.7365470261675804e-01
+    9  1.7193713863996088e-01  3.1551266606826278e-01  2.9126082239639601e-02
+   10 -5.3361619011826684e-02  1.1160136482188633e-01 -1.9064467709022512e-02
+   11 -8.6614682572975221e-02  1.5449083742066666e-01 -4.3265586674859233e-02
+   12  4.6266057277221484e-01 -4.2637234503789284e-01  5.4631794079990720e-02
+   13 -1.5766351315563745e-01  1.1681294899671173e-01  2.0739570820393311e-02
+   14 -1.7358194670913971e-01  1.3767760961555200e-01  5.6877210405980620e-03
+   15 -1.3802730623365403e-01  8.4201730571284966e-02 -2.2237927145963319e-02
+   16 -3.5490847732313496e-01  4.4002574108717546e-01  5.1104890687536175e-01
+   17  1.4381799662287545e-01 -4.0684305003209015e-01 -7.6556380707072857e-01
+   18  7.7360347884960035e-01  1.6015628637885322e+00 -1.3414503835852476e+00
+   19 -2.7075055535649700e-01 -7.9218476427969076e-01  7.5623705153586096e-01
+   20 -4.2017637596849644e-01 -7.3403787959097899e-01  7.0897674847349412e-01
+   21  5.2059100205282216e-01  4.5590197107388841e-01 -1.1112653623539857e+00
+   22 -2.9107812125535448e-01 -8.0590907903335715e-02  5.6053438566033609e-01
+   23 -2.8859166237289663e-01 -2.5712668432634350e-01  5.3135046418560505e-01
+   24  7.6767487630669609e-02  1.6938027047206663e+00 -2.6214620844031322e-01
+   25  1.1758421065045190e-01 -6.8181951132482066e-01  2.1323861346857556e-01
+   26 -2.2389452893046308e-01 -9.4802845116256118e-01  6.5306534311576014e-02
+   27 -8.6762068711954310e-01  1.6454344156843170e+00 -8.8884683045951440e-01
+   28  5.7533865457306710e-01 -9.1120693719773582e-01  5.1453927090719698e-01
+   29  4.1450853843992219e-01 -8.0445309605590509e-01  4.1606740131676273e-01
+...

From c6d5715ea192dc91ea44fddfe64dbd87a3b2236a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Aug 2020 23:12:16 -0400
Subject: [PATCH 096/122] add tests for meam/c

---
 .../tests/atomic-pair-meam_c.yaml             |  92 +++++++++++
 .../tests/manybody-pair-meam_c.yaml           | 156 ++++++++++++++++++
 2 files changed, 248 insertions(+)
 create mode 100644 unittest/force-styles/tests/atomic-pair-meam_c.yaml
 create mode 100644 unittest/force-styles/tests/manybody-pair-meam_c.yaml

diff --git a/unittest/force-styles/tests/atomic-pair-meam_c.yaml b/unittest/force-styles/tests/atomic-pair-meam_c.yaml
new file mode 100644
index 0000000000..7e5e04f258
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-meam_c.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 23:07:41 202
+epsilon: 1e-14
+prerequisites: ! |
+  pair meam/c
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! ""
+input_file: in.metal
+pair_style: meam/c
+pair_coeff: ! |
+  * * library.meam Al Si Mg Cu Fe AlSiMgCuFe.meam Mg Fe
+extract: ! |
+  scale 2
+natoms: 32
+init_vdwl: -45.2270369233974
+init_coul: 0
+init_stress: ! |2-
+   1.5974961690562833e+02  1.6798912455681204e+02  1.6589208101977775e+02  5.1496570430146571e+00  1.6587548782772799e+01  5.0320981727091478e+00
+init_forces: ! |2
+    1  1.5623431785403503e+00  1.0623293034510937e+00 -4.8718106593942476e+00
+    2  1.9005437831998842e+00 -9.6405563656148530e-01  2.6138374483578941e-01
+    3  3.8262115649831091e-01  3.5472110995919679e+00 -3.6075489310266700e+00
+    4 -1.1919056333802260e+00 -8.7537955455157768e-01  3.2238057558613367e+00
+    5 -1.9979533696918468e+00 -2.0826781869989830e-01 -2.5829547662419658e+00
+    6 -1.9313282303115054e+00 -6.5210175787580738e-01 -5.0959451925478039e-01
+    7 -4.3620933233200720e-01 -1.0898287133061781e+00 -2.9662378071705802e+00
+    8  1.3305339976275479e+00  1.8070987367883327e+00  2.6881893485071879e+00
+    9 -2.4876827640560082e+00 -5.8350125174071887e-01 -1.0254127295015734e+00
+   10 -5.0128555769989447e-01  6.1145101433824012e-01 -1.9781365988623967e+00
+   11  1.1543282712906997e+00 -2.6021340342473174e+00  1.1753853937445269e+00
+   12  1.9724373505862092e+00 -1.0753169520945212e+00  2.3851289902141550e+00
+   13 -1.2283047515264598e+00 -4.8636073463970908e-01  3.2711315350680610e+00
+   14 -3.4857876826828749e+00 -2.9182678221736924e+00 -7.3909120893834890e-02
+   15  4.7638268143753724e+00 -1.4012093341438649e+00 -7.1381900194389369e-01
+   16  1.6131988998988962e+00  1.0302329954109584e+00 -2.8751303046594230e+00
+   17 -1.4348077276450848e+00  2.1571923924677385e+00  4.6949933366950196e+00
+   18 -4.3790131750547019e+00 -6.2107772160544772e-01 -1.3216268892827578e+00
+   19  3.0039343944892423e+00  3.4732441657553719e+00  4.4724775477228098e+00
+   20  3.0090444480631695e+00  2.9251165842958837e+00  3.1023208015127307e-01
+   21 -3.1143718344900808e+00 -6.1648806423037561e-01  2.9538224800168464e+00
+   22  2.3117870157116283e+00  4.1808737640633176e+00  1.0829110584032065e+00
+   23 -2.1195457122262309e+00  1.4268075641567466e+00  2.3431341758219104e+00
+   24  3.1240741126238891e+00  3.0867480446163640e+00 -2.4325126248260220e+00
+   25 -3.9160228518254954e+00 -3.7812441569291453e+00  1.5600340417278526e+00
+   26 -3.5055452642551921e-01 -9.3933948319182214e-01  1.1967063703682010e+00
+   27 -5.3153822763272995e-01 -1.4415879225792501e+00 -6.7183859323258721e-01
+   28  2.3865902340449319e+00 -4.6729509144567405e-01 -3.3566082313720709e+00
+   29  1.3185398489130908e+00  1.0989244702379173e+00 -3.5394717161146394e-01
+   30  7.7479118765962562e-01 -2.0113378117527199e+00 -1.1752517279578472e+00
+   31 -3.0187614250981643e-01 -1.9390174634551343e+00  1.0383705899546767e+00
+   32 -1.2004071740323694e+00 -1.7334188099495886e+00 -2.1413667718607474e+00
+run_vdwl: -46.2140181358044
+run_coul: 0
+run_stress: ! |2-
+   1.6157965789097213e+02  1.6428652881157308e+02  1.6336882710875963e+02  2.6492515508164325e+00  1.2241232984533445e+01  5.5190034161221986e+00
+run_forces: ! |2
+    1  1.4856594142247812e+00  1.3639636325981797e+00 -5.0378084014868607e+00
+    2  1.8182339780431884e+00 -9.3557071728214447e-01 -2.4867456758182305e-02
+    3  5.7250604322168730e-01  3.2882383721502992e+00 -3.7188062637281187e+00
+    4 -6.8842242815074728e-01 -7.0037406395340751e-01  2.5760654039513100e+00
+    5 -1.9571913004063546e+00 -1.3233213413526190e-01 -2.2438965612657222e+00
+    6 -1.8651742326227614e+00 -4.8468578333404022e-01 -2.7911772077644054e-01
+    7 -4.9442152738943967e-01 -1.1681880069672819e+00 -2.5352798491056787e+00
+    8  1.2592765155128149e+00  1.6750866848292199e+00  2.5314611372610711e+00
+    9 -2.2700899303104660e+00 -8.4610037647594505e-01 -8.2197247669596041e-01
+   10 -5.2603756313602101e-01  6.2537262007466055e-01 -1.9938738261140956e+00
+   11  1.1059566338684506e+00 -2.2783517227894436e+00  1.0378519836841325e+00
+   12  1.9951410121761808e+00 -8.4076225829238926e-01  2.5198765202805182e+00
+   13 -1.2827079396195376e+00 -4.5345205763719831e-01  3.4438478269172363e+00
+   14 -4.0464108837820074e+00 -3.1923972207510523e+00 -7.0213605672060275e-01
+   15  4.0025802133057873e+00 -1.1037617051241588e+00 -5.1588391805876399e-01
+   16  1.5914921042116810e+00  9.2030995037334684e-01 -2.6802819182474624e+00
+   17 -1.8579518052232831e+00  1.8118983771861097e+00  5.0819971752277970e+00
+   18 -4.0909796680192629e+00 -2.7591189183791348e-01 -1.0244288001425377e+00
+   19  2.6751234596394475e+00  2.7609078952528736e+00  4.1514114372642821e+00
+   20  2.8481426512553898e+00  2.6986776328520237e+00  4.4898740316194086e-01
+   21 -1.9437192711372819e+00  1.4091280032018816e-01  2.2644003119896792e+00
+   22  1.8254191352777844e+00  3.0719235358584487e+00  4.5017211622441650e-01
+   23 -2.1601694180228566e+00  1.7902617251951618e+00  2.9533619495614762e+00
+   24  2.7895842030434230e+00  3.1722014317841833e+00 -1.7741293715364701e+00
+   25 -3.2638233897322499e+00 -3.4166001227605443e+00  1.3985431577184873e+00
+   26 -9.1990767101326454e-01 -9.5724178802139537e-01  1.7064137001271595e+00
+   27 -6.0383554598036171e-01 -1.4527794131550307e+00 -6.9700493107515060e-01
+   28  2.7707447808728909e+00 -4.4730551568202004e-01 -3.0908506243192981e+00
+   29  1.1100695379735015e+00  9.1855343597532213e-01 -5.7797940973864115e-01
+   30  9.7770736173486794e-01 -2.4773587643325179e+00 -1.2193288328217222e+00
+   31 -5.9510700882663636e-02 -1.7259733398300987e+00  1.0959471485608105e+00
+   32 -7.9728376893331943e-01 -1.3491612120881715e+00 -2.7226908533386083e+00
+...
diff --git a/unittest/force-styles/tests/manybody-pair-meam_c.yaml b/unittest/force-styles/tests/manybody-pair-meam_c.yaml
new file mode 100644
index 0000000000..2f5051abad
--- /dev/null
+++ b/unittest/force-styles/tests/manybody-pair-meam_c.yaml
@@ -0,0 +1,156 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Aug  6 23:07:41 202
+epsilon: 1e-14
+prerequisites: ! |
+  pair meam/c
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! ""
+input_file: in.manybody
+pair_style: meam/c
+pair_coeff: ! |
+  * * library.meam Si C SiC.meam C C C C Si Si Si Si
+extract: ! |
+  scale 2
+natoms: 64
+init_vdwl: -294.561168519792
+init_coul: 0
+init_stress: ! |-
+  -2.2038887137312767e+02 -2.2231702131012665e+02 -2.2247104240655943e+02  7.3648974780203380e+00 -6.8098468133799006e+00  4.2641599596627948e+00
+init_forces: ! |2
+    1  4.3259750854767764e-01 -1.0952181361492013e+00 -5.6006116651509785e-01
+    2  1.5223068279074723e+00 -2.7058973199335146e-02  6.6872199710405511e-01
+    3  9.9371677999419372e-02  8.2604998322820489e-01 -6.9132444794760861e-01
+    4 -5.4517193058492008e-02 -9.9993948631510476e-01 -2.7332358550489566e-01
+    5  3.3373230432052936e-01  5.0125205090296832e-01  4.3836248126229616e-01
+    6 -2.8512596284961877e-01 -5.9131432432120290e-01  1.0164565332263620e-01
+    7  6.6394555989930915e-01  6.4454713858195878e-01 -1.0004357469081437e-01
+    8  1.7281247407407441e-01 -1.4572174050382358e-02  1.4724936549345591e-01
+    9 -7.4132589129866178e-01 -2.0605493991682078e-01  5.5039333926167711e-01
+   10 -1.2083684554682375e+00 -1.1092620969659381e+00 -1.8162784613013461e-01
+   11  1.7073184421888898e-01 -8.0964590667129799e-01  1.1973656568910038e+00
+   12 -2.0824554536299247e+00 -2.3176992314792488e+00 -2.1216025911456371e+00
+   13 -1.3146833429277938e-01  2.3721711926064581e-01 -4.1717261044749643e-01
+   14 -4.0723458299968129e-01  4.0272050812475702e-01 -3.9109504239626358e-01
+   15 -5.7015991677923061e-01  7.8331837613660060e-01 -7.7823666667227109e-01
+   16  1.0482046884283851e+00  1.1253842526744215e+00  2.3821858524407813e+00
+   17  1.4444643028515189e+00  6.8297569686205595e-01 -6.8997109762050313e-01
+   18 -6.4876886853047600e-01 -4.4846452254474922e-01 -3.1199190152699630e-01
+   19  7.0744032287379044e-01 -2.2747301038076961e-01  7.8282634805313722e-01
+   20 -3.1474994346465568e-01  5.3017147771723083e-01  7.1236262148675722e-01
+   21 -3.2624472980944930e-01  4.0579550787567675e-01  1.1567928717774874e+00
+   22 -3.1517823132707239e+00  3.7001627110796100e+00 -4.1157292498832598e+00
+   23 -5.6013715116148544e-01 -7.8556381010074317e-01 -9.7509816149415962e-01
+   24  4.6929376592257155e-01 -4.2436128877907819e-01  1.5996224745910648e-01
+   25 -1.1343995032654997e-01  1.7632256816803449e-01 -9.7573048852795718e-02
+   26  6.4090523779720687e-01  4.0429250178781917e-01 -4.6843731589048176e-01
+   27 -1.1817399531310513e-01  9.6214580085697721e-01 -7.7726277589981785e-01
+   28 -9.6561916546192172e-01  1.3409748719926045e+00 -8.3278912896159873e-01
+   29  5.3858191776938003e-01 -2.2588778987579516e-01  2.0873533481627771e-01
+   30  8.6189677281699817e-01 -5.7161959776460058e-01  2.9054544600914922e-01
+   31  8.7736900829230136e-01 -8.6354424411982933e-03  6.9308349917564671e-01
+   32  1.1583470276956080e+00 -1.0314405168851248e-01 -4.4545176091464411e-01
+   33  9.8878550406159871e-01 -1.0532937427950286e+00  4.1787764611467870e-01
+   34  3.9218722012870333e-01  5.2289002596544831e-01 -3.1110984912581663e-01
+   35 -6.2880388895321393e-01  7.4484323369274996e-01 -1.1108835820854230e+00
+   36 -5.5257323927388935e-01  4.8166068111084126e-01 -4.5547930918214696e-01
+   37  6.1028185369145382e-01 -1.1635069556688609e+00  1.3397241707789209e+00
+   38 -6.2234010163764375e-01  1.7459855100741684e-01  1.1625356668015341e-01
+   39 -1.4258281051963984e-01  7.3439877733166048e-01  1.3704351215343491e+00
+   40 -1.6047045148912753e-02  2.1688709578029641e-01 -8.5784287809777182e-01
+   41 -1.2152425599986527e-02 -1.6773759134444033e-01  2.7774952326134028e-01
+   42  3.7919138969299993e-01  2.9271782273717983e-01 -7.6681317171595653e-02
+   43  5.9861434851723194e-01  3.3733283364564071e-01  2.8697967393066470e-01
+   44  6.2421382804331815e-01  1.9622319123425624e-01  1.3080406629827634e+00
+   45 -9.2550486768831264e-01  8.0690116725011585e-02 -1.9661737541291080e-02
+   46  1.4080292277020678e-02  1.0563083302123966e-02  7.7151952750884800e-01
+   47  3.5934583816391585e-03  3.8988375411973530e-01 -5.1263278133448731e-01
+   48 -3.9796668929281664e-01 -7.2468914521041761e-01  4.8186245127255711e-01
+   49 -1.8298142880439321e+00  1.8002301209533944e-01 -1.0020744996901028e+00
+   50 -5.8541790800625726e-01  2.4556317209532885e-02 -2.4839525261912054e-01
+   51 -8.0757533100708556e-01 -1.2404029511741828e+00  4.7829590564878899e-01
+   52  3.4586716312360566e+00 -3.8050903074716329e+00  3.7239096862074104e+00
+   53  7.9519973983270642e-01  8.0283186846142796e-01  3.0553193617790586e-01
+   54 -2.2936824916381582e-01  3.2270286765403777e-01  4.8584527843471870e-01
+   55  7.8263756749869906e-01 -2.9053651252712931e-01 -5.3587542106922204e-01
+   56 -1.7964107695626996e-01 -3.3064348696575752e-01  5.8653894623919300e-01
+   57 -2.1020019673844947e-01  6.6068055614472376e-01  4.5086995731587431e-01
+   58 -5.7326179677723332e-01  3.7178143508551753e-01 -1.1448252202088871e-01
+   59  1.5578202489276261e-01  1.1599888625223471e+00 -2.5276342323961734e+00
+   60 -2.5476424711454362e+00 -6.7961272584237475e-01 -1.9030000677336878e+00
+   61 -3.7927656485185612e-01 -1.2469238743513038e+00  1.3304178072967821e-01
+   62  9.9419545458636727e-01 -8.2884838986402398e-01  7.4103114940356063e-01
+   63  7.3533009035327668e-02 -7.0509323811366853e-01  2.4535215113611608e-01
+   64  1.3067722952287268e+00  1.7737090528979478e+00  8.9345357265121406e-01
+run_vdwl: -295.192088572395
+run_coul: 0
+run_stress: ! |-
+  -2.2175069951410873e+02 -2.2317205110225299e+02 -2.2431298874586093e+02  9.1048287816795401e+00 -9.4987002681423558e+00  7.6979617216741225e+00
+run_forces: ! |2
+    1  4.0670787446735868e-01 -1.0317711814184340e+00 -4.8319998345016724e-01
+    2  1.4759593569094511e+00  4.6982842117000434e-02  7.1830345725449940e-01
+    3  2.3480759213784119e-01  8.6204584235031745e-01 -8.5391363619286831e-01
+    4 -6.7546973314552616e-02 -9.8771183504212567e-01 -1.9249169481366923e-01
+    5  4.3825142164137021e-01  5.5931633306716466e-01  3.4081741963151058e-01
+    6 -3.6487422547644266e-01 -5.2754339584156673e-01  5.0992511084941183e-02
+    7  6.6690897017837036e-01  5.7275944657460887e-01 -1.2955879493279721e-01
+    8  2.7713316239026065e-01 -3.8536279368446280e-02  1.9761490773573187e-01
+    9 -7.0158407881916929e-01 -1.9280646516456101e-01  4.8167139468029985e-01
+   10 -1.0846682409841781e+00 -9.9199523947944535e-01 -3.3746144642664344e-02
+   11 -3.9320694116312449e-02 -5.2704213391571941e-01  9.8194476187464796e-01
+   12 -1.1089396806505385e+00 -1.3747931753813061e+00 -1.2961555310118085e+00
+   13 -1.5785311369733712e-02 -4.5826453800331457e-02 -2.1125704360691355e-01
+   14 -4.0865504150111331e-01  2.6105439977095857e-01 -4.5722577986388024e-01
+   15 -1.5898292365435873e-01  3.2863391146550536e-01 -3.2876446355573907e-01
+   16  5.8669555278132424e-01  6.3199106146143968e-01  1.2002624645092832e+00
+   17  1.0490808439491000e+00  2.9887016902694907e-01 -3.3987630426096538e-01
+   18 -6.5651864201479726e-01 -4.4199521745110326e-01 -4.7485137223301832e-01
+   19  6.3234749391731371e-01 -3.3153825172289109e-01  6.1833659992053658e-01
+   20 -1.8827986198407531e-01  2.6527256983383807e-01  4.8684718006195871e-01
+   21 -3.7648912787472466e-01  4.5747881641337318e-01  1.1211752468057790e+00
+   22 -9.1495997161823628e-01  1.5357454413521077e+00 -1.5355533494339799e+00
+   23 -3.8285685396373348e-01 -7.4607153529957304e-01 -8.5103672499051397e-01
+   24  4.5084850840267476e-01 -2.8967608822591862e-01  2.8343327070097735e-01
+   25 -1.3893818627685284e-01  1.6946175429543886e-01 -5.1150760827142427e-02
+   26  6.6027008865725645e-01  2.9645162761035426e-01 -4.7376603838074027e-01
+   27 -3.6833231098214902e-02  8.3279849745444823e-01 -6.5696629943074702e-01
+   28 -8.6689907665713650e-01  1.3766113990991706e+00 -6.2925780222148298e-01
+   29  3.5413448081855137e-01 -1.5602269160261484e-01  2.1986263282776308e-01
+   30  8.5930763892571349e-01 -5.7232098467301040e-01  3.5997121136899102e-01
+   31  9.0298102453414830e-01  1.8334465941372446e-02  7.0118153750028389e-01
+   32  1.1393594186395417e+00 -1.1583170456818115e-01 -4.2853254122168205e-01
+   33  3.5831939738229734e-01 -5.6637392326550717e-01  6.8389786528409546e-02
+   34  4.4675393762841575e-01  5.7798696320017084e-01 -3.4106479174381077e-01
+   35 -5.3063073909642267e-01  6.8658315257556879e-01 -9.9483095496847840e-01
+   36 -4.9792018759301682e-01  3.9689504644988061e-01 -3.6383934957630482e-01
+   37  5.7382920717186181e-01 -1.0787389193011254e+00  1.3132112013719162e+00
+   38 -7.2159973439426972e-01  1.8692808711749365e-01  4.4225877618024878e-03
+   39 -9.7844594334068891e-02  6.9555645079241391e-01  1.3763510669478296e+00
+   40  2.8563584691769295e-01 -1.1594348088174478e-01 -1.0394834800113810e+00
+   41 -1.7222005031601451e-01 -2.9678275127081055e-01  1.5288133173274843e-01
+   42  3.4089651598414750e-01  1.8804199608678873e-01 -1.1047299757353346e-01
+   43  4.8961516814554262e-01  5.0522492906426142e-01  1.3529511997000920e-01
+   44  5.4960028013981921e-01  2.3870790282120136e-01  1.2845603638499448e+00
+   45 -7.4159284414988891e-01  7.6685930111223488e-02  9.9901645574341114e-02
+   46  3.1165934066052614e-02  1.1077410226400164e-01  6.6216611523358160e-01
+   47 -6.9487648031240079e-02  3.0726564591924554e-01 -4.7192638248719754e-01
+   48 -4.1206355360291824e-01 -7.1607210522567111e-01  4.5841737826668472e-01
+   49 -2.1885876768473125e+00 -2.4666200850218156e-01 -1.4403722341613594e+00
+   50 -6.2144295975833552e-01  3.4828845296387745e-02 -2.6510782605044081e-01
+   51 -1.1017018273088635e+00 -9.4794074449890076e-01  7.6654042867465644e-01
+   52  1.1316397248602508e+00 -1.5418677953100532e+00  1.0873583295382621e+00
+   53  1.1577561275735100e+00  1.0133642434918864e+00  7.1961663012030486e-01
+   54 -2.1271350702614900e-01  2.1991781892438267e-01  4.1335847245509205e-01
+   55  6.2948849310516941e-01 -4.9708323079747485e-02 -3.9374687185917168e-01
+   56 -3.2456453651753758e-02 -2.4642212515486883e-01  5.9778614076612868e-01
+   57 -1.2432048121361294e-01  6.6116781349604881e-01  5.3573029862683130e-01
+   58 -6.0550808831042235e-01  3.3545789236889456e-01 -2.6819996734291918e-03
+   59  3.2551268193959926e-02  1.1731521362159365e+00 -2.3540455311268329e+00
+   60 -2.5102224117639156e+00 -5.5481673641129148e-01 -1.8307625442560351e+00
+   61 -3.9035759234080558e-01 -1.3709294657511926e+00  2.3825124625856176e-02
+   62  9.0959626763815526e-01 -7.7535279401241142e-01  6.5230949186998721e-01
+   63  1.3688789168094173e-01 -7.6162995229896358e-01  8.7931301548221485e-02
+   64  1.3342729822750883e+00  1.7183762238898637e+00  8.3317181713894350e-01
+...

From 1d539ea7874408652f9bc4503fc08e91aa7d7392 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 00:04:59 -0400
Subject: [PATCH 097/122] make single function consistent with compute

---
 src/USER-CGSDK/pair_lj_sdk_coul_long.cpp | 33 +++++++++++++++++-------
 src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp  | 33 +++++++++++++++++-------
 2 files changed, 48 insertions(+), 18 deletions(-)

diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
index 5721e72d08..7e5852f367 100644
--- a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp
@@ -593,17 +593,32 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype,
 
   if (rsq < cut_ljsq[itype][jtype]) {
     const int ljt = lj_type[itype][jtype];
-    const double ljpow1 = lj_pow1[ljt];
-    const double ljpow2 = lj_pow2[ljt];
-    const double ljpref = lj_prefact[ljt];
 
-    const double ratio = sigma[itype][jtype]/sqrt(rsq);
-    const double eps = epsilon[itype][jtype];
+    if (ljt == LJ12_4) {
+      const double r4inv=r2inv*r2inv;
+      forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv
+                       - lj2[itype][jtype]);
 
-    forcelj = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1)
-                          - ljpow2*pow(ratio,ljpow2))/rsq;
-    philj = factor_lj * (ljpref*eps * (pow(ratio,ljpow1) - pow(ratio,ljpow2))
-                         - offset[itype][jtype]);
+      philj = r4inv*(lj3[itype][jtype]*r4inv*r4inv
+                     - lj4[itype][jtype]) - offset[itype][jtype];
+
+    } else if (ljt == LJ9_6) {
+      const double r3inv = r2inv*sqrt(r2inv);
+      const double r6inv = r3inv*r3inv;
+      forcelj = r6inv*(lj1[itype][jtype]*r3inv
+                       - lj2[itype][jtype]);
+      philj = r6inv*(lj3[itype][jtype]*r3inv
+                     - lj4[itype][jtype]) - offset[itype][jtype];
+
+    } else if (ljt == LJ12_6) {
+      const double r6inv = r2inv*r2inv*r2inv;
+      forcelj = r6inv*(lj1[itype][jtype]*r6inv
+                       - lj2[itype][jtype]);
+      philj = r6inv*(lj3[itype][jtype]*r6inv
+                     - lj4[itype][jtype]) - offset[itype][jtype];
+    }
+    forcelj *= factor_lj;
+    philj *= factor_lj;
   }
 
   fforce = (forcecoul + forcelj) * r2inv;
diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
index f168089fae..8aa16b4adb 100644
--- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
+++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp
@@ -257,17 +257,32 @@ double PairLJSDKCoulMSM::single(int i, int j, int itype, int jtype,
 
   if (rsq < cut_ljsq[itype][jtype]) {
     const int ljt = lj_type[itype][jtype];
-    const double ljpow1 = lj_pow1[ljt];
-    const double ljpow2 = lj_pow2[ljt];
-    const double ljpref = lj_prefact[ljt];
 
-    const double ratio = sigma[itype][jtype]/sqrt(rsq);
-    const double eps = epsilon[itype][jtype];
+    if (ljt == LJ12_4) {
+      const double r4inv=r2inv*r2inv;
+      forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv
+                       - lj2[itype][jtype]);
 
-    forcelj = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1)
-                          - ljpow2*pow(ratio,ljpow2))/rsq;
-    philj = factor_lj * (ljpref*eps * (pow(ratio,ljpow1) - pow(ratio,ljpow2))
-                         - offset[itype][jtype]);
+      philj = r4inv*(lj3[itype][jtype]*r4inv*r4inv
+                     - lj4[itype][jtype]) - offset[itype][jtype];
+
+    } else if (ljt == LJ9_6) {
+      const double r3inv = r2inv*sqrt(r2inv);
+      const double r6inv = r3inv*r3inv;
+      forcelj = r6inv*(lj1[itype][jtype]*r3inv
+                       - lj2[itype][jtype]);
+      philj = r6inv*(lj3[itype][jtype]*r3inv
+                     - lj4[itype][jtype]) - offset[itype][jtype];
+
+    } else if (ljt == LJ12_6) {
+      const double r6inv = r2inv*r2inv*r2inv;
+      forcelj = r6inv*(lj1[itype][jtype]*r6inv
+                       - lj2[itype][jtype]);
+      philj = r6inv*(lj3[itype][jtype]*r6inv
+                     - lj4[itype][jtype]) - offset[itype][jtype];
+    }
+    forcelj *= factor_lj;
+    philj *= factor_lj;
   }
 
   fforce = (forcecoul + forcelj) * r2inv;

From a42365bf9028f27f8e4668508fd0e215c8f23b15 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 00:05:34 -0400
Subject: [PATCH 098/122] add support enforce writing a data file with pair ij
 as required by sdk styles

---
 unittest/force-styles/test_pair_style.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index f1ad5ce2e7..8bbc56b190 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -130,8 +130,9 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
     }
 
     command("run 0 post no");
+    command("variable write_data_pair index ii");
     command("write_restart " + cfg.basename + ".restart");
-    command("write_data " + cfg.basename + ".data");
+    command("write_data " + cfg.basename + ".data pair ${write_data_pair}");
     command("write_coeff " + cfg.basename + "-coeffs.in");
 
     return lmp;

From 7d9f6b0dc51dd3358e9ab100b54f86b47a2d4a01 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 00:06:02 -0400
Subject: [PATCH 099/122] add tests for pair styles from USER-SDK

---
 .../force-styles/tests/mol-pair-lj_sdk.yaml   | 108 ++++++++++++++++
 .../tests/mol-pair-lj_sdk_coul_long.yaml      | 114 +++++++++++++++++
 .../tests/mol-pair-lj_sdk_coul_msm.yaml       | 115 ++++++++++++++++++
 .../tests/mol-pair-lj_sdk_coul_table.yaml     | 114 +++++++++++++++++
 4 files changed, 451 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-lj_sdk.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml

diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk.yaml
new file mode 100644
index 0000000000..a87a28cda5
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_sdk.yaml
@@ -0,0 +1,108 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 00:02:59 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/sdk
+pre_commands: ! |
+  variable write_data_pair index ij
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: lj/sdk 8.0
+pair_coeff: ! |
+  1 1 lj9_6  0.02 2.5
+  1 2 lj9_6  0.01 1.58114
+  1 3 lj9_6  0.02 2.82843
+  1 4 lj9_6  0.0173205 2.78388
+  1 5 lj9_6  0.0173205 2.78388
+  2 2 lj12_4 0.005 1.0
+  2 3 lj12_4 0.01 1.78885
+  2 4 lj12_4 0.005 0.5
+  2 5 lj12_4 0.00866025 1.76068 8
+  3 3 lj12_6 0.02 3.2 8
+  3 4 lj12_6 0.0173205 3.1496 8
+  3 5 lj12_6 0.0173205 3.1496 8
+  4 4 lj9_6  0.015 3.1 8
+  4 5 lj9_6  0.015 3.1 8
+  5 5 lj9_6  0.015 3.1 8
+extract: ! |
+  epsilon 2
+  sigma 2
+  lj_type 2
+  lj1 2
+  lj2 2
+  lj3 2
+  lj4 2
+  rminsq 2
+  emin 2
+natoms: 29
+init_vdwl: 96.7065789710194
+init_coul: 0
+init_stress: ! |2-
+   2.3854236485731590e+02  2.4513069038883856e+02  4.7854108119193683e+02 -8.0187661332063271e+01  1.8589638688400608e+01  5.5399542784407586e+01
+init_forces: ! |2
+    1  1.4893527203025561e+00  3.6832180727660635e+01  3.5745016025597735e+01
+    2  1.5048571566748896e+01  1.2377400245144598e+01 -1.7712118748431124e+01
+    3 -1.8455041948264078e+01 -4.5849672420401610e+01 -1.6586107664401677e+01
+    4 -8.0453865106557376e-01  2.2112386558928346e-01 -5.7314887658809377e-01
+    5 -2.4067080945029648e-01 -3.9420125495509639e-01  1.1908767037619317e+00
+    6 -8.1047323068092368e+01  9.1497453068108584e+01  9.7606893306071996e+01
+    7 -2.1987742100583532e+00 -2.6176805653320589e+01 -1.7174725624516873e+02
+    8  1.7077877112817703e+01 -1.0155613672080019e+01  5.9006490346618406e+01
+    9  7.5242027576392072e+00  8.1064928906571776e+00  3.3293322324268395e+01
+   10  5.3110265640685483e+01 -6.5441230623766572e+01 -2.0582666483202477e+01
+   11 -2.3453122312710822e-01 -5.8471994052502863e-01 -9.6287105240873505e-01
+   12  5.4642931063360480e+00  3.4209002491834308e+00 -3.0156047362745282e+00
+   13  8.4638642643929307e-01 -3.3950858667714845e-01 -1.3672306917169438e-02
+   14 -3.5780123670578307e-01  6.9753932649352757e-02 -8.9971702718051227e-01
+   15 -3.3771187006138563e-02  8.8137135884262052e-01  3.1800698638494890e-01
+   16  4.5995128223087008e+01 -3.4090507636025919e+01 -1.1186165877196945e+02
+   17 -4.3151095523590300e+01  2.9650078824789027e+01  1.1677676172889474e+02
+   18 -1.7581496715876659e-02 -3.2393601472497521e-02  3.1729713356980480e-02
+   19  5.5668818003267503e-04 -1.7906049612783137e-04  2.0485332851052640e-03
+   20 -1.3211036940032055e-03 -1.3567169593047420e-03  5.8004008845083930e-04
+   21 -7.5226653799798751e+00 -8.5555637367404849e+00  2.3726260209267195e+01
+   22 -1.1346808810359954e+01 -2.7492619680193084e+00 -1.7802361886610473e+01
+   23  1.8857430067451023e+01  1.1318565813439067e+01 -5.9109507474639607e+00
+   24  3.8339031436483491e+00 -2.2245868377874128e+01  1.1759330448132902e+01
+   25 -1.5592782884733511e+01  2.5091882259120077e+00 -1.3110614332260294e+01
+   26  1.1746944015206967e+01  1.9724055118984033e+01  1.3270838404048335e+00
+   27  5.4452027737546072e+00 -2.3829292146895021e+01  9.5314145895722433e+00
+   28 -1.8937124096490784e+01  8.1392940248192893e+00 -1.2813499842672824e+01
+   29  1.3501717387036802e+01  1.5698317050429724e+01  3.2764339258442270e+00
+run_vdwl: 73.6458728660128
+run_coul: 0
+run_stress: ! |2-
+   2.0103239980364833e+02  2.0908398949580166e+02  3.3068398239652697e+02 -6.6185478556080000e+01  2.0456160093938930e+01  3.9817039843186876e+01
+run_forces: ! |2
+    1  2.8789712911621974e+00  3.1956184389606619e+01  2.8241872181518019e+01
+    2  1.1217219497561373e+01  9.2538272251515217e+00 -1.2909672055055649e+01
+    3 -1.7087073499299219e+01 -3.6882766368064949e+01 -1.3258080606115344e+01
+    4 -7.8128461942266469e-01  2.1815999405776354e-01 -5.7018903455546577e-01
+    5 -2.2563771429213575e-01 -3.6941224583936511e-01  1.1556926014811564e+00
+    6 -6.1537221100458254e+01  6.5376977215802569e+01  4.3377160835540103e+01
+    7 -1.3141978226288904e+00 -1.5597655982346112e+01 -9.9484349281232767e+01
+    8  7.8524652936140402e+00 -3.4099928520157632e+00  4.5262207093438292e+01
+    9  6.0403701547207733e+00  6.3592450851588307e+00  2.6467276453980539e+01
+   10  4.4402327763748708e+01 -5.5514158833675758e+01 -1.9106591955369954e+01
+   11 -2.4249997202743770e-01 -5.5010863363200702e-01 -9.2744244874351034e-01
+   12  5.2783962537235229e+00  3.4066569882156204e+00 -3.0652398974378348e+00
+   13  8.1265577542932110e-01 -3.1078839802637392e-01 -1.0658518929806475e-02
+   14 -3.2326045782523144e-01  5.0339459346113891e-02 -8.0614850160147289e-01
+   15 -5.4009167820397150e-02  8.9466357251930217e-01  3.4232151211232059e-01
+   16  3.0466169486415559e+01 -2.3890015422270686e+01 -6.9718916574429969e+01
+   17 -2.7350731243535666e+01  1.9032741870343287e+01  7.4993265645546742e+01
+   18 -1.7436514080089029e-02 -3.2032111864131942e-02  3.1615274280265365e-02
+   19  4.8316152340419143e-04 -2.3569702316489607e-04  2.0562369590308911e-03
+   20 -1.2203658453407982e-03 -1.2668070818852130e-03  5.7442728002615100e-04
+   21 -6.3673545292470459e+00 -6.6930614361525258e+00  1.9500140223331378e+01
+   22 -9.5935211076502664e+00 -2.4721117708355891e+00 -1.4655788245236106e+01
+   23  1.5948640393672484e+01  9.1791380004207657e+00 -4.8311726326428674e+00
+   24  5.2957437164750827e+00 -2.0233666282158847e+01  1.1923746757015094e+01
+   25 -1.5900975306564844e+01  2.2919579881111143e+00 -1.3445546180782143e+01
+   26  1.0593201882961953e+01  1.7929066616564072e+01  1.4974704291650875e+00
+   27  4.4291375954718095e+00 -1.9712318494618408e+01  7.3490716103887994e+00
+   28 -1.5460012735416790e+01  6.6366264690857690e+00 -1.0274780070214032e+01
+   29  1.1040653889634033e+01  1.3084006461222209e+01  2.9201047203100541e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml
new file mode 100644
index 0000000000..46da2726ac
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml
@@ -0,0 +1,114 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 00:02:59 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/sdk/coul/long
+  kspace ewald
+pre_commands: ! |
+  variable write_data_pair index ij
+post_commands: ! |
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: lj/sdk/coul/long 8.0
+pair_coeff: ! |
+  1 1 lj9_6  0.02 2.5
+  1 2 lj9_6  0.01 1.58114
+  1 3 lj9_6  0.02 2.82843
+  1 4 lj9_6  0.0173205 2.78388
+  1 5 lj9_6  0.0173205 2.78388
+  2 2 lj12_4 0.005 1.0
+  2 3 lj12_4 0.01 1.78885
+  2 4 lj12_4 0.005 0.5
+  2 5 lj12_4 0.00866025 1.76068 8
+  3 3 lj12_6 0.02 3.2 8
+  3 4 lj12_6 0.0173205 3.1496 8
+  3 5 lj12_6 0.0173205 3.1496 8
+  4 4 lj9_6  0.015 3.1 8
+  4 5 lj9_6  0.015 3.1 8
+  5 5 lj9_6  0.015 3.1 8
+extract: ! |
+  cut_coul 0
+  epsilon 2
+  sigma 2
+  lj_type 2
+  lj1 2
+  lj2 2
+  lj3 2
+  lj4 2
+  rminsq 2
+  emin 2
+natoms: 29
+init_vdwl: 96.7065789710194
+init_coul: 225.821815126925
+init_stress: ! |2-
+   2.1576625649751284e+02  2.0228718436192594e+02  4.3979508721311191e+02 -7.5690141753747611e+01  1.2065637647994825e+01  6.5079394998672981e+01
+init_forces: ! |2
+    1  4.2042802308915199e+00  3.6444750165067319e+01  3.6056457215667670e+01
+    2  1.4806228165107054e+01  9.4880186102258453e+00 -1.9034048382982547e+01
+    3 -1.8441348216104082e+01 -4.5933535697612548e+01 -1.6571059049170259e+01
+    4 -8.8572914168245631e-01  2.3906787055711445e-01 -8.1456600377347099e-01
+    5 -7.8122770787525320e-01  2.6956889438189391e-01  1.1211904998291040e+00
+    6 -7.9548055655844152e+01  8.7614079997813363e+01  9.5040526640225451e+01
+    7 -2.2820051095121778e+00 -2.5285370702544697e+01 -1.6792673265107558e+02
+    8  1.5509241755457678e+01 -5.6203385174240754e+00  6.1374951135975877e+01
+    9  9.1499222758225791e+00  2.2951724830334550e+00  3.4709802901615703e+01
+   10  5.2867384233143611e+01 -6.5087954265728015e+01 -2.0818013011633560e+01
+   11 -1.1355654107348985e+00  4.4280463834512773e-01 -1.5267743928733306e+00
+   12  8.3251332614407794e+00  2.9385130681695593e+00 -1.5865307657382770e+00
+   13  7.7268982846906320e-01 -3.4740320915135653e-01 -1.9148531288571713e-01
+   14 -1.4123136507903158e+00  4.2637124439931495e-01 -9.9576620374917169e-01
+   15  3.2055148830903563e-01  6.8121536786831394e-01 -6.9294189876856715e-01
+   16  4.5259670958501864e+01 -3.4602088078091526e+01 -1.0994168115285471e+02
+   17 -4.5572437957854838e+01  3.5819669431785449e+01  1.1013687707937071e+02
+   18  3.5550629772035069e-01  4.7674609900882370e+00 -7.8514355756393170e+00
+   19  1.9904633861025036e+00 -7.2131744523576546e-01  5.5226697918379655e+00
+   20 -2.9139310694957170e+00 -3.9880459067352794e+00  4.1256921669142326e+00
+   21 -5.6216441360436553e+00 -4.1854641199063929e+00  1.4821710895545149e+01
+   22 -9.5337554890273175e+00 -3.3182146704269830e+00 -1.1885316889537121e+01
+   23  1.4735502593131468e+01  7.9233240064666406e+00 -2.4279751594583567e+00
+   24  2.2664420503365688e+00 -1.3083295630280034e+01  6.7409827630992112e+00
+   25 -1.2540673457541814e+01 -4.2484374682441284e-01 -9.6996469507003802e+00
+   26  9.7092984646775964e+00  1.3248401933687218e+01  2.3370754472989343e+00
+   27  3.4241479416704426e+00 -1.3796209110902463e+01  5.8526837131859448e+00
+   28 -1.4607808276558991e+01  3.9069582630427737e+00 -9.2683763466292834e+00
+   29  1.1580032348283542e+01  9.8887041359319383e+00  3.3917294969037011e+00
+run_vdwl: 74.6353256669958
+run_coul: 226.185803354306
+run_stress: ! |2-
+   1.8196373869968056e+02  1.6813268507731888e+02  2.9802311554755647e+02 -6.0326572499381633e+01  1.5314286739900409e+01  4.8903736438732203e+01
+run_forces: ! |2
+    1  5.4387814004285771e+00  3.1297278073082666e+01  2.8792183901236029e+01
+    2  1.1155010820877212e+01  6.6014946401870009e+00 -1.4524961030174843e+01
+    3 -1.7040097787672522e+01 -3.6948493488727550e+01 -1.3254067974085952e+01
+    4 -8.8370677310548440e-01  2.5265235354355259e-01 -8.1614799307928299e-01
+    5 -7.7196823798829795e-01  2.9942420634818079e-01  1.1132594213912526e+00
+    6 -6.0712624726238658e+01  6.2222664430191990e+01  4.2113952344462206e+01
+    7 -1.2480888584598575e+00 -1.5034374826702805e+01 -9.7493630380443520e+01
+    8  7.2509693269555768e+00  4.2596471506533251e-01  4.7659255732370923e+01
+    9  7.8261753763198962e+00  1.9056963071490252e-01  2.8358952426431827e+01
+   10  4.3764467250944094e+01 -5.4749702698196330e+01 -1.9229851477566786e+01
+   11 -1.1615994078925702e+00  4.9650172747259391e-01 -1.5138402680405441e+00
+   12  8.1273059393004292e+00  2.9207235244438916e+00 -1.5841098639082083e+00
+   13  7.3721720447022732e-01 -3.1497053265915570e-01 -2.0813614679366255e-01
+   14 -1.4343787843456994e+00  4.2194159088217015e-01 -8.9885845560224431e-01
+   15  2.9667968478745704e-01  6.5551531129015883e-01 -7.0086584598946733e-01
+   16  3.0197942107207769e+01 -2.4796805494957503e+01 -6.9006910559684087e+01
+   17 -3.0327086774230381e+01  2.5823999723997151e+01  6.9451909736691647e+01
+   18 -1.7551758233236292e-01  4.3470404747295346e+00 -7.4554673028313001e+00
+   19  2.4042188033723924e+00 -4.4972876029399672e-01  5.6817208547075353e+00
+   20 -2.8371398712357649e+00 -3.8548153691075084e+00  3.6344074919911602e+00
+   21 -5.0739819779584296e+00 -3.1197538254987776e+00  1.2477220688900395e+01
+   22 -8.3764197722844553e+00 -3.0728693931200537e+00 -1.0019850505364664e+01
+   23  1.3008692359769363e+01  6.6253194039443786e+00 -1.9184830997027504e+00
+   24  3.6907560264832364e+00 -1.2865929376602351e+01  7.6215484990137474e+00
+   25 -1.3747384615114337e+01 -4.0936660568293037e-01 -1.0783624180639340e+01
+   26  9.4772934495688510e+00  1.3031088850215601e+01  2.5363479331029981e+00
+   27  2.8833769175962649e+00 -1.1390165141708167e+01  4.6221620688961931e+00
+   28 -1.2554933825701482e+01  3.0646725754458437e+00 -7.7995649842864445e+00
+   29  1.0086042326478960e+01  8.3301242817022008e+00  3.1454489689971212e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml
new file mode 100644
index 0000000000..6724cf2eb0
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml
@@ -0,0 +1,115 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 00:02:59 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/sdk/coul/long
+  kspace ewald
+pre_commands: ! |
+  variable write_data_pair index ij
+post_commands: ! |
+  pair_modify table 0
+  kspace_style msm 1.0e-4
+  kspace_modify compute no
+  kspace_modify cutoff/adjust no
+  kspace_modify pressure/scalar no # required for USER-OMP with msm
+input_file: in.fourmol
+pair_style: lj/sdk/coul/msm 12.0
+pair_coeff: ! |
+  1 1 lj9_6  0.02 2.5
+  1 2 lj9_6  0.01 1.58114
+  1 3 lj9_6  0.02 2.82843
+  1 4 lj9_6  0.0173205 2.78388
+  1 5 lj9_6  0.0173205 2.78388
+  2 2 lj12_4 0.005 1.0
+  2 3 lj12_4 0.01 1.78885
+  2 4 lj12_4 0.005 0.5
+  2 5 lj12_4 0.00866025 1.76068
+  3 3 lj12_6 0.02 3.2
+  3 4 lj12_6 0.0173205 3.1496
+  3 5 lj12_6 0.0173205 3.1496
+  4 4 lj9_6  0.015 3.1
+  4 5 lj9_6  0.015 3.1
+  5 5 lj9_6  0.015 3.1
+extract: ! |
+  cut_coul 0
+  epsilon 2
+  sigma 2
+  lj_type 2
+  lj1 2
+  lj2 2
+  lj3 2
+  lj4 2
+  rminsq 2
+  emin 2
+natoms: 29
+init_vdwl: 96.7010777193035
+init_coul: 114.131380823567
+init_stress: ! |2-
+   2.1426829376142507e+02  1.9935970870819688e+02  4.3556532899783042e+02 -7.4617041112731243e+01  1.2498072317675112e+01  6.6416969390148168e+01
+init_forces: ! |2
+    1  3.8063542608215468e+00  3.6504334423738648e+01  3.6401037159409938e+01
+    2  1.4992151146892022e+01  9.2377702190352480e+00 -1.9271618190559614e+01
+    3 -1.8467677426601131e+01 -4.5942266221609863e+01 -1.6545420873301463e+01
+    4 -7.6975004537379743e-01  2.6211763246622205e-01 -9.1555681330163818e-01
+    5 -6.6462333203401247e-01  3.4183285355451865e-01  1.0634710119553843e+00
+    6 -7.9071623838300297e+01  8.8001381396339923e+01  9.4186714454516789e+01
+    7 -2.5739700947581299e+00 -2.5636845404404848e+01 -1.6738718979066613e+02
+    8  1.5351191242968069e+01 -6.1847664246555585e+00  6.1897996490299768e+01
+    9  9.3500622352193403e+00  2.5923078717468426e+00  3.4665809506228129e+01
+   10  5.2836346812944306e+01 -6.4993623817940417e+01 -2.0864140650657106e+01
+   11 -1.1941981817161427e+00  5.6806838620997147e-01 -1.6059706049346103e+00
+   12  8.6462979426977515e+00  2.5575486733515786e+00 -1.4254724573037902e+00
+   13  6.7597713377193680e-01 -2.5072507027292734e-01 -2.0896855907172363e-01
+   14 -1.5434867884321086e+00  5.4765691728199006e-01 -1.0190709360982171e+00
+   15  2.2457149022752981e-01  7.6231383079852455e-01 -7.4802791378002120e-01
+   16  4.5137436448509781e+01 -3.4326824679785211e+01 -1.0960850832863373e+02
+   17 -4.5603216735484679e+01  3.5547302553074708e+01  1.0945044624615954e+02
+   18  7.8962866475348659e-01  6.1010209047419028e+00 -8.9949293242143664e+00
+   19  1.8465216025474303e+00 -1.3981994485691254e+00  6.2356862136343540e+00
+   20 -3.1301464467065840e+00 -4.5668942393937551e+00  4.7513169757960743e+00
+   21 -5.4923417469448443e+00 -3.4240832149548610e+00  1.3905788294176691e+01
+   22 -9.6175556315898270e+00 -3.5754447437407517e+00 -1.1359707265562463e+01
+   23  1.4601433021152683e+01  7.5510862537714685e+00 -1.9622587349076601e+00
+   24  2.1174248608993951e+00 -1.1529396975990092e+01  6.2428047675090070e+00
+   25 -1.2368746021917493e+01 -1.0508894001262312e+00 -9.4260176983159720e+00
+   26  9.6324509756944359e+00  1.2393700293560874e+01  2.5399816777873512e+00
+   27  2.9037104384113634e+00 -1.2180625028459321e+01  5.0275817117954995e+00
+   28 -1.4250304655397576e+01  3.0300324399816163e+00 -8.8153806706582216e+00
+   29  1.1836082667745567e+01  9.0621100202489338e+00  3.7896043026981410e+00
+run_vdwl: 74.734252113714
+run_coul: 114.477092548625
+run_stress: ! |2-
+   1.8073976329712028e+02  1.6546464380835602e+02  2.9434759881235703e+02 -5.9041359453882365e+01  1.5901861587517107e+01  5.0299665184445395e+01
+run_forces: ! |2
+    1  5.0720669595815160e+00  3.1372737551075350e+01  2.9095987910667755e+01
+    2  1.1307952469643597e+01  6.3291707652916172e+00 -1.4733646520972163e+01
+    3 -1.7059001240104038e+01 -3.6956250959706757e+01 -1.3230585585847036e+01
+    4 -7.6865276103639990e-01  2.7308975030195387e-01 -9.2233199717562020e-01
+    5 -6.5570287538017447e-01  3.6800621821301410e-01  1.0577533784644608e+00
+    6 -6.0114236229466378e+01  6.2566916331015982e+01  4.1457850913456554e+01
+    7 -1.5445643382145751e+00 -1.5411481744887944e+01 -9.7111604688020890e+01
+    8  6.9542708000543136e+00 -4.0058864798828753e-02  4.8165519226075553e+01
+    9  8.0381202875137969e+00  4.7371595162885199e-01  2.8332304731172172e+01
+   10  4.3755234610008166e+01 -5.4675082968454596e+01 -1.9293462492289059e+01
+   11 -1.2242383289097776e+00  6.2498821314798625e-01 -1.5972308491538092e+00
+   12  8.4518565745523748e+00  2.5475977232497082e+00 -1.4071496574842153e+00
+   13  6.3969619390747512e-01 -2.1778268192560010e-01 -2.3005839839672385e-01
+   14 -1.5673413175669992e+00  5.4153166291047461e-01 -9.2853459743791844e-01
+   15  2.0342685490293833e-01  7.3131241533643976e-01 -7.6174831307830326e-01
+   16  3.0105343032987673e+01 -2.4546470094827004e+01 -6.8808712654197819e+01
+   17 -3.0400990748104363e+01  2.5590470812597360e+01  6.8885048044356409e+01
+   18  2.9029774916558887e-01  5.7405231315809777e+00 -8.5019334947122740e+00
+   19  2.2584765287591950e+00 -1.1454610706546606e+00  6.3424578851626752e+00
+   20 -3.0863426914947700e+00 -4.4738060233786090e+00  4.2219710191368449e+00
+   21 -4.9892661440949535e+00 -2.4483411647209676e+00  1.1705159334703836e+01
+   22 -8.5093405552341892e+00 -3.3143035214714343e+00 -9.5860802350723588e+00
+   23  1.2967980176333754e+01  6.3255094499961562e+00 -1.5004337089526723e+00
+   24  3.5060357395619790e+00 -1.1529287701698376e+01  7.1572025627195472e+00
+   25 -1.3660083109860075e+01 -1.0151675041727555e+00 -1.0565992388698906e+01
+   26  9.5211324701976441e+00  1.2381558278728567e+01  2.7625770687377056e+00
+   27  2.4457437106321236e+00 -9.9002673116106550e+00  3.9197604188908408e+00
+   28 -1.2367913915967870e+01  2.2433754951007341e+00 -7.4760014606211884e+00
+   29  1.0430040097632430e+01  7.5632578621330113e+00  3.5519145485666201e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml
new file mode 100644
index 0000000000..8bb8f18856
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml
@@ -0,0 +1,114 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 00:02:59 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/sdk/coul/long
+  kspace ewald
+pre_commands: ! |
+  variable write_data_pair index ij
+post_commands: ! |
+  pair_modify table 16
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: lj/sdk/coul/long 8.0
+pair_coeff: ! |
+  1 1 lj9_6  0.02 2.5
+  1 2 lj9_6  0.01 1.58114
+  1 3 lj9_6  0.02 2.82843
+  1 4 lj9_6  0.0173205 2.78388
+  1 5 lj9_6  0.0173205 2.78388
+  2 2 lj12_4 0.005 1.0
+  2 3 lj12_4 0.01 1.78885
+  2 4 lj12_4 0.005 0.5
+  2 5 lj12_4 0.00866025 1.76068 8
+  3 3 lj12_6 0.02 3.2 8
+  3 4 lj12_6 0.0173205 3.1496 8
+  3 5 lj12_6 0.0173205 3.1496 8
+  4 4 lj9_6  0.015 3.1 8
+  4 5 lj9_6  0.015 3.1 8
+  5 5 lj9_6  0.015 3.1 8
+extract: ! |
+  cut_coul 0
+  epsilon 2
+  sigma 2
+  lj_type 2
+  lj1 2
+  lj2 2
+  lj3 2
+  lj4 2
+  rminsq 2
+  emin 2
+natoms: 29
+init_vdwl: 96.7065789710194
+init_coul: 225.821851347828
+init_stress: ! |2-
+   2.1576627676023486e+02  2.0228719011799453e+02  4.3979510063773620e+02 -7.5690138459154355e+01  1.2065647143142451e+01  6.5079399089331773e+01
+init_forces: ! |2
+    1  4.2042787269212889e+00  3.6444749742705817e+01  3.6056455424051620e+01
+    2  1.4806227664973370e+01  9.4880178776488968e+00 -1.9034047044832302e+01
+    3 -1.8441348107439527e+01 -4.5933535812936697e+01 -1.6571059173695105e+01
+    4 -8.8572914509858358e-01  2.3906833324653143e-01 -8.1456581353951463e-01
+    5 -7.8122754006659756e-01  2.6956984186948713e-01  1.1211907349575976e+00
+    6 -7.9548056111705449e+01  8.7614080940910071e+01  9.5040524844536478e+01
+    7 -2.2820059071256287e+00 -2.5285370748788793e+01 -1.6792673471270220e+02
+    8  1.5509241025884217e+01 -5.6203387821404664e+00  6.1374953177520482e+01
+    9  9.1499240744068846e+00  2.2951718921303623e+00  3.4709804800440125e+01
+   10  5.2867384349981798e+01 -6.5087953829125880e+01 -2.0818013619798478e+01
+   11 -1.1355655251284413e+00  4.4280533964122426e-01 -1.5267742888285525e+00
+   12  8.3251334301978357e+00  2.9385131260882900e+00 -1.5865316693345168e+00
+   13  7.7268990831094120e-01 -3.4740334207757440e-01 -1.9148518257112981e-01
+   14 -1.4123137952011198e+00  4.2637112386909193e-01 -9.9576606171313831e-01
+   15  3.2055143738369074e-01  6.8121507603768083e-01 -6.9294130349265115e-01
+   16  4.5259672153417263e+01 -3.4602089275382227e+01 -1.0994168082835864e+02
+   17 -4.5572438190581508e+01  3.5819669692051264e+01  1.1013687701693468e+02
+   18  3.5550684862775483e-01  4.7674609452150554e+00 -7.8514364419569604e+00
+   19  1.9904613839560183e+00 -7.2131886371453002e-01  5.5226696600669305e+00
+   20 -2.9139292478848136e+00 -3.9880447108174035e+00  4.1256932557392059e+00
+   21 -5.6216445079650361e+00 -4.1854635550801484e+00  1.4821711465794586e+01
+   22 -9.5337581901903015e+00 -3.3182163266053921e+00 -1.1885318525402074e+01
+   23  1.4735505785743449e+01  7.9233251814536452e+00 -2.4279742747120827e+00
+   24  2.2664423467211599e+00 -1.3083295238259234e+01  6.7409823164195153e+00
+   25 -1.2540675433195489e+01 -4.2484504412297519e-01 -9.6996477960927994e+00
+   26  9.7093007551936363e+00  1.3248403388028422e+01  2.3370770812664112e+00
+   27  3.4241478263070952e+00 -1.3796208945185219e+01  5.8526835192637785e+00
+   28 -1.4607810988101456e+01  3.9069573281401428e+00 -9.2683775626899187e+00
+   29  1.1580034971657559e+01  9.8887046452005567e+00  3.3917310027287062e+00
+run_vdwl: 74.6353253661386
+run_coul: 226.18584060491
+run_stress: ! |2-
+   1.8196375844953110e+02  1.6813268919461680e+02  2.9802312811483387e+02 -6.0326566882353447e+01  1.5314292493078778e+01  4.8903738317927143e+01
+run_forces: ! |2
+    1  5.4387798109561540e+00  3.1297277509838523e+01  2.8792183025854602e+01
+    2  1.1155010426944102e+01  6.6014944402078450e+00 -1.4524959578860893e+01
+    3 -1.7040097668383112e+01 -3.6948493664439667e+01 -1.3254068120301108e+01
+    4 -8.8370671460782957e-01  2.5265282859817129e-01 -8.1614786384030191e-01
+    5 -7.7196798219066065e-01  2.9942513216334049e-01  1.1132595304565729e+00
+    6 -6.0712625115138231e+01  6.2222664527468950e+01  4.2113951379335617e+01
+    7 -1.2480898372392426e+00 -1.5034374656309424e+01 -9.7493632700255603e+01
+    8  7.2509693876664665e+00  4.2596347493201492e-01  4.7659258821656891e+01
+    9  7.8261765462749384e+00  1.9056919877306999e-01  2.8358953648924473e+01
+   10  4.3764467295160998e+01 -5.4749702165772057e+01 -1.9229852169224216e+01
+   11 -1.1615995938763630e+00  4.9650242817407941e-01 -1.5138401578504623e+00
+   12  8.1273065651531411e+00  2.9207231934793958e+00 -1.5841108686261918e+00
+   13  7.3721746670559596e-01 -3.1497068225635821e-01 -2.0813605094138948e-01
+   14 -1.4343789170387748e+00  4.2194147498562029e-01 -8.9885824319157570e-01
+   15  2.9667965428440818e-01  6.5551492314164905e-01 -7.0086526869336918e-01
+   16  3.0197943073086250e+01 -2.4796806143002627e+01 -6.9006910497215713e+01
+   17 -3.0327087076249128e+01  2.5824000511546728e+01  6.9451909278721288e+01
+   18 -1.7551671343023845e-01  4.3470408185697025e+00 -7.4554687833088060e+00
+   19  2.4042166697874880e+00 -4.4973014139967343e-01  5.6817206370633473e+00
+   20 -2.8371379462792321e+00 -3.8548140394921160e+00  3.6344083401151428e+00
+   21 -5.0739823983454535e+00 -3.1197527040584880e+00  1.2477220985515279e+01
+   22 -8.3764218822638927e+00 -3.0728708395548616e+00 -1.0019851498204231e+01
+   23  1.3008694823045252e+01  6.6253201264274235e+00 -1.9184823117985736e+00
+   24  3.6907563030212365e+00 -1.2865928687196272e+01  7.6215478221247448e+00
+   25 -1.3747386384768939e+01 -4.0936802922320981e-01 -1.0783625221745158e+01
+   26  9.4772953324857223e+00  1.3031089848429815e+01  2.5363495626664423e+00
+   27  2.8833765001841245e+00 -1.1390164589761469e+01  4.6221617502967387e+00
+   28 -1.2554936113372037e+01  3.0646714467305114e+00 -7.7995660047652127e+00
+   29  1.0086044488427257e+01  8.3301244589993839e+00  3.1454505560916437e+00
+...

From 094f52c378efcc8fbe688901dce8fca62cfe83e1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 00:07:36 -0400
Subject: [PATCH 100/122] make space style msm an explicit dependency

---
 unittest/force-styles/tests/mol-pair-born_coul_msm.yaml      | 1 +
 unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml      | 1 +
 unittest/force-styles/tests/mol-pair-coul_msm.yaml           | 1 +
 unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml | 1 +
 unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml    | 1 +
 5 files changed, 5 insertions(+)

diff --git a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
index afd114cdcd..779a79dd9f 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
@@ -5,6 +5,7 @@ epsilon: 5e-14
 prerequisites: ! |
   atom full
   pair born/coul/msm
+  kspace msm
 pre_commands: ! ""
 post_commands: ! |
   pair_modify table 0
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
index 4f07d91708..8082009c41 100644
--- a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
@@ -5,6 +5,7 @@ epsilon: 5e-14
 prerequisites: ! |
   atom full
   pair buck/coul/msm
+  kspace msm
 pre_commands: ! ""
 post_commands: ! |
   pair_modify mix arithmetic
diff --git a/unittest/force-styles/tests/mol-pair-coul_msm.yaml b/unittest/force-styles/tests/mol-pair-coul_msm.yaml
index af645b4906..1661e3b7df 100644
--- a/unittest/force-styles/tests/mol-pair-coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_msm.yaml
@@ -5,6 +5,7 @@ epsilon: 5e-14
 prerequisites: ! |
   atom full
   pair coul/msm
+  kspace msm
 pre_commands: ! ""
 post_commands: ! |
   pair_modify mix arithmetic
diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml
index 89deaced59..6d0931e445 100644
--- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml
@@ -5,6 +5,7 @@ epsilon: 5e-14
 prerequisites: ! |
   atom full
   pair lj/charmm/coul/msm
+  kspace msm
 pre_commands: ! ""
 post_commands: ! |
   pair_modify mix arithmetic
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml
index 1541156377..783939caa6 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml
@@ -5,6 +5,7 @@ epsilon: 5e-14
 prerequisites: ! |
   atom full
   pair lj/cut/coul/msm
+  kspace msm
 pre_commands: ! ""
 post_commands: ! |
   pair_modify mix arithmetic

From 15e969ca5b018ef1301d8efe97a205d5fffb401f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 11:11:52 -0400
Subject: [PATCH 101/122] add triclinic support to ewald/omp

---
 src/USER-OMP/ewald_omp.cpp                    | 100 +++++++++++++++++-
 src/USER-OMP/ewald_omp.h                      |   1 +
 .../force-styles/tests/kspace-ewald_tri.yaml  |  91 ++++++++++++++++
 3 files changed, 190 insertions(+), 2 deletions(-)
 create mode 100644 unittest/force-styles/tests/kspace-ewald_tri.yaml

diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp
index f4473a6633..e023daf2db 100644
--- a/src/USER-OMP/ewald_omp.cpp
+++ b/src/USER-OMP/ewald_omp.cpp
@@ -36,7 +36,7 @@ using namespace MathConst;
 
 EwaldOMP::EwaldOMP(LAMMPS *lmp) : Ewald(lmp), ThrOMP(lmp, THR_KSPACE)
 {
-  triclinic_support = 0;
+  triclinic_support = 1;
   suffix_flag |= Suffix::OMP;
 }
 
@@ -79,7 +79,11 @@ void EwaldOMP::compute(int eflag, int vflag)
   // partial structure factors on each processor
   // total structure factor by summing over procs
 
-  eik_dot_r();
+  if (triclinic == 0)
+    eik_dot_r();
+  else
+    eik_dot_r_triclinic();
+
   MPI_Allreduce(sfacrl,sfacrl_all,kcount,MPI_DOUBLE,MPI_SUM,world);
   MPI_Allreduce(sfacim,sfacim_all,kcount,MPI_DOUBLE,MPI_SUM,world);
 
@@ -421,3 +425,95 @@ void EwaldOMP::eik_dot_r()
 
   } // end of parallel region
 }
+/* ---------------------------------------------------------------------- */
+
+void EwaldOMP::eik_dot_r_triclinic()
+{
+  const double * const * const x = atom->x;
+  const double * const q = atom->q;
+  const int nlocal = atom->nlocal;
+  const int nthreads = comm->nthreads;
+
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE
+#endif
+  {
+    
+    int i,ifrom,ito,k,l,m,n,ic,tid;
+    double cstr1,sstr1;
+    double sqk,clpm,slpm;
+    double unitk_lamda[3];
+
+    loop_setup_thr(ifrom,ito,tid,nlocal,nthreads);
+    
+    double max_kvecs[3];
+    max_kvecs[0] = kxmax;
+    max_kvecs[1] = kymax;
+    max_kvecs[2] = kzmax;
+
+    // (k,0,0), (0,l,0), (0,0,m)
+
+    for (ic = 0; ic < 3; ic++) {
+      unitk_lamda[0] = 0.0;
+      unitk_lamda[1] = 0.0;
+      unitk_lamda[2] = 0.0;
+      unitk_lamda[ic] = 2.0*MY_PI;
+      x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
+      sqk = unitk_lamda[ic]*unitk_lamda[ic];
+      if (sqk <= gsqmx) {
+        for (i = ifrom; i < ito; i++) {
+          cs[0][ic][i] = 1.0;
+          sn[0][ic][i] = 0.0;
+          cs[1][ic][i] = cos(unitk_lamda[0]*x[i][0] + unitk_lamda[1]*x[i][1] + unitk_lamda[2]*x[i][2]);
+          sn[1][ic][i] = sin(unitk_lamda[0]*x[i][0] + unitk_lamda[1]*x[i][1] + unitk_lamda[2]*x[i][2]);
+          cs[-1][ic][i] = cs[1][ic][i];
+          sn[-1][ic][i] = -sn[1][ic][i];
+        }
+      }
+    }
+
+    for (ic = 0; ic < 3; ic++) {
+      for (m = 2; m <= max_kvecs[ic]; m++) {
+        unitk_lamda[0] = 0.0;
+        unitk_lamda[1] = 0.0;
+        unitk_lamda[2] = 0.0;
+        unitk_lamda[ic] = 2.0*MY_PI*m;
+        x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
+        sqk = unitk_lamda[ic]*unitk_lamda[ic];
+        for (i = ifrom; i < ito; i++) {
+          cs[m][ic][i] = cs[m-1][ic][i]*cs[1][ic][i] -
+            sn[m-1][ic][i]*sn[1][ic][i];
+          sn[m][ic][i] = sn[m-1][ic][i]*cs[1][ic][i] +
+            cs[m-1][ic][i]*sn[1][ic][i];
+          cs[-m][ic][i] = cs[m][ic][i];
+          sn[-m][ic][i] = -sn[m][ic][i];
+        }
+      }
+    }
+
+    double * const sfacrl_thr = sfacrl + tid*kmax3d;
+    double * const sfacim_thr = sfacim + tid*kmax3d;
+
+    for (n = 0; n < kcount; n++) {
+      k = kxvecs[n];
+      l = kyvecs[n];
+      m = kzvecs[n];
+      cstr1 = 0.0;
+      sstr1 = 0.0;
+      for (i = ifrom; i < ito; i++) {
+        clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
+        slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
+        cstr1 += q[i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
+        sstr1 += q[i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
+      }
+      sfacrl_thr[n] = cstr1;
+      sfacim_thr[n] = sstr1;
+    }
+    sync_threads();
+    data_reduce_thr(sfacrl,kmax3d,nthreads,1,tid);
+    data_reduce_thr(sfacim,kmax3d,nthreads,1,tid);
+
+  } // end of parallel region
+}
+
+
diff --git a/src/USER-OMP/ewald_omp.h b/src/USER-OMP/ewald_omp.h
index d06b634c43..e3c779d786 100644
--- a/src/USER-OMP/ewald_omp.h
+++ b/src/USER-OMP/ewald_omp.h
@@ -34,6 +34,7 @@ namespace LAMMPS_NS {
 
  protected:
   virtual void eik_dot_r();
+  virtual void eik_dot_r_triclinic();
 };
 
 }
diff --git a/unittest/force-styles/tests/kspace-ewald_tri.yaml b/unittest/force-styles/tests/kspace-ewald_tri.yaml
new file mode 100644
index 0000000000..386d50625b
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-ewald_tri.yaml
@@ -0,0 +1,91 @@
+---
+lammps_version: 30 Jun 2020
+date_generated: Sun Jul 12 19:14:28 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair coul/long
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  pair_modify compute no
+  change_box all triclinic
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+input_file: in.fourmol
+pair_style: coul/long 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -5.2206771887658943e-01  8.2092716641334329e-02  2.1545324956261508e-01
+    2  2.1693903829318817e-01 -2.7927861552229305e-01 -1.3475460244562354e-01
+    3 -3.4431684378643801e-02 -9.3072637218381445e-03  1.9955288801521635e-02
+    4  1.6297859881038013e-01  2.8852601805448030e-02 -7.8017660002613662e-02
+    5  1.6019985134449477e-01  7.5436361467604754e-02 -3.7764143515459606e-02
+    6  5.6481531228200665e-01  4.1679985765871463e-01 -6.7651881147911153e-01
+    7 -3.4209721978750263e-01 -3.9984396831970670e-01  3.9336252837675573e-01
+    8 -1.4129044569095472e-01 -6.1689555678793007e-01  3.3944432308292943e-01
+    9  1.8222478940751916e-01  3.2011243047943372e-01  5.0862878355165030e-02
+   10 -5.1661247919076315e-02  1.1067475077169277e-01 -1.4424117291445063e-02
+   11 -8.4669875945943968e-02  1.5095743463211175e-01 -3.9244483347652757e-02
+   12  4.5741440577763515e-01 -4.2654712552449048e-01  3.4699693870060742e-02
+   13 -1.5597032418106432e-01  1.1611461366044702e-01  2.6848241030334750e-02
+   14 -1.7228226924755827e-01  1.3656996830861831e-01  1.0360775552908682e-02
+   15 -1.3781820350751567e-01  8.5592039476758322e-02 -1.4389247636706383e-02
+   16 -3.4310225376566400e-01  4.3356489402218990e-01  5.3260202948641322e-01
+   17  1.3398758000490049e-01 -4.1297852445140776e-01 -7.8816943288763353e-01
+   18  7.3018610540764362e-01  1.5461055670151038e+00 -1.3881536264098457e+00
+   19 -2.5925238656641114e-01 -7.7445922519024368e-01  7.7104511596189840e-01
+   20 -3.9378990654178680e-01 -7.0329956300491681e-01  7.3166048501802450e-01
+   21  5.1865366949828340e-01  5.4317145701042313e-01 -1.1631741076591826e+00
+   22 -2.9464392578389154e-01 -1.2315564069397771e-01  5.8314694239034537e-01
+   23 -2.8787383348123141e-01 -2.9290360518755271e-01  5.5633005396803725e-01
+   24  6.2598634622894167e-02  1.7443480404415288e+00 -2.7842233968885233e-01
+   25  1.2975379714426077e-01 -7.0440473186448149e-01  2.2596057943898584e-01
+   26 -2.2233830537492869e-01 -9.7471462858413116e-01  7.4488656828669883e-02
+   27 -8.5924682160715782e-01  1.6508884428561106e+00 -9.3704327419507161e-01
+   28  5.7108983323284834e-01 -9.1775706639800869e-01  5.4074973616906874e-01
+   29  4.1169480682986315e-01 -8.0573566099654348e-01  4.4310526866546374e-01
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -5.0867482734735914e-01  8.3574364736602638e-02  2.3859366585165909e-01
+    2  2.0274903616148196e-01 -2.8569598893839182e-01 -1.4769032550284392e-01
+    3 -3.4147604853950062e-02 -9.1090627204342915e-03  2.1035912070905265e-02
+    4  1.6406845115729854e-01  2.7543539883769418e-02 -8.1678227354518865e-02
+    5  1.5795249062185149e-01  7.5138560194176501e-02 -4.3111401163038729e-02
+    6  5.5863364748987443e-01  4.1079611179920561e-01 -7.0858771647783991e-01
+    7 -3.4237649725585267e-01 -4.0311543472850014e-01  4.1426662722349883e-01
+    8 -1.2874171503181930e-01 -6.1355649693097880e-01  3.7351123939364295e-01
+    9  1.7188247077160543e-01  3.1558133464946975e-01  2.9164486652103225e-02
+   10 -5.3387959585852449e-02  1.1160921489579331e-01 -1.9059202702325560e-02
+   11 -8.6636270972111143e-02  1.5449691819383507e-01 -4.3272636382879377e-02
+   12  4.6275716349434198e-01 -4.2637350337910229e-01  5.4575004324550480e-02
+   13 -1.5766852192008335e-01  1.1681031599219645e-01  2.0747636179675545e-02
+   14 -1.7360810164936916e-01  1.3766811932401099e-01  5.6897379083826688e-03
+   15 -1.3806462022003005e-01  8.4210856059166131e-02 -2.2212680975988292e-02
+   16 -3.5506080148101132e-01  4.4005918792192078e-01  5.1104392973553725e-01
+   17  1.4397140841118727e-01 -4.0692481244891143e-01 -7.6547412744407850e-01
+   18  7.7397436657562158e-01  1.6015897231975136e+00 -1.3411009805732605e+00
+   19 -2.7088413374068859e-01 -7.9215425933650285e-01  7.5604613371755158e-01
+   20 -4.2037849752144973e-01 -7.3410538126156533e-01  7.0882595972074158e-01
+   21  5.2076835975486691e-01  4.5601795499973558e-01 -1.1110809178173753e+00
+   22 -2.9120050706059641e-01 -8.0665791336783074e-02  5.6040742991458292e-01
+   23 -2.8866170450889661e-01 -2.5716209793518796e-01  5.3128223623838711e-01
+   24  7.6971773481289488e-02  1.6938942477865231e+00 -2.6190446160899106e-01
+   25  1.1759949732622851e-01 -6.8186152759768226e-01  2.1305657333424061e-01
+   26 -2.2405386988235390e-01 -9.4807680646299108e-01  6.5202747884286760e-02
+   27 -8.6788944488631092e-01  1.6456010755499724e+00 -8.8866425392486648e-01
+   28  5.7544277372884678e-01 -9.1125861496507965e-01  5.1442393569132128e-01
+   29  4.1466363894324065e-01 -8.0453174714178211e-01  4.1596367608693868e-01
+...

From efa8b3486fc74317b2b09ed449452a5096a2a3ec Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 12:04:06 -0400
Subject: [PATCH 102/122] update colloid test template so it can handle
 different atom styles

---
 .../tests/atomic-pair-colloid.yaml            | 121 +++++++++---------
 .../tests/atomic-pair-colloid_multi.yaml      | 121 +++++++++---------
 .../tests/atomic-pair-colloid_multi_tri.yaml  | 121 +++++++++---------
 .../tests/atomic-pair-colloid_tiled.yaml      | 121 +++++++++---------
 .../tests/atomic-pair-colloid_tiled_tri.yaml  | 121 +++++++++---------
 unittest/force-styles/tests/dump.colloid      |  36 ++++++
 unittest/force-styles/tests/in.colloid        |  11 +-
 7 files changed, 353 insertions(+), 299 deletions(-)
 create mode 100644 unittest/force-styles/tests/dump.colloid

diff --git a/unittest/force-styles/tests/atomic-pair-colloid.yaml b/unittest/force-styles/tests/atomic-pair-colloid.yaml
index 35e44cc54c..a9e12b3f3c 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid.yaml
@@ -1,12 +1,15 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Mon Aug  3 16:06:24 202
+date_generated: Fri Aug  7 11:57:40 202
 epsilon: 5e-14
 prerequisites: ! |
   pair colloid
 pre_commands: ! |
   variable units index lj
+  variable atom_style index atomic
 post_commands: ! |
+  mass 1 9.0
+  mass 2 1.0
   neighbor 1.0 bin
   comm_style brick
   comm_modify mode single
@@ -18,68 +21,68 @@ pair_coeff: ! |
   2 2 10.0 1.0 0.0 0.0 2.5
 extract: ! ""
 natoms: 27
-init_vdwl: -0.250265293649414
+init_vdwl: -0.250320882681727
 init_coul: 0
 init_stress: ! |2-
-   1.6693554149342897e+00  1.1752557173260264e+01  1.0084916384631697e+00 -5.5164068587184527e+00  3.4448938909043297e-01  2.8524984331506240e+00
+   1.6687682615057471e+00  1.1747891073356403e+01  1.0083450567161805e+00 -5.5144333681331359e+00  3.4548099128807436e-01  2.8508471154795298e+00
 init_forces: ! |2
-    1  7.2698902368314028e-02  7.6228314794484830e-02  1.0726717051410481e-01
-    2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
-    3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
-    4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
-    5 -3.6475105049685382e-02 -2.2992583864092243e-02  1.6166097759476125e-02
-    6  5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
-    7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
-    8  6.2576206692511894e-03  1.1942031910109577e-03  8.5598267089392085e-04
-    9  1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
-   10  1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
-   11  7.4457152913473112e-04  5.3043528596594623e-05  1.1848179655097060e-04
-   12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
-   13 -1.1259391902077470e-01  1.6396787556459839e-02 -9.0455786475091124e-04
-   14 -2.4411189619188785e-04 -5.8284002050384879e-05  1.8046434825690733e-05
-   15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
-   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815390e+00
-   17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
-   18  1.0304762560041125e-01  7.8062023784307467e-03  1.9257495383127633e-02
-   19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
-   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.2501672350519291e-02  6.8582908647593869e-03 -6.8677246013076093e-02
-   22 -2.2945818607502835e+00  1.1603382884260454e+00 -2.3594708301087310e+00
-   23  2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
-   24 -8.0648597970214809e-04  1.1943689027481706e-04 -9.8441554909815322e-04
-   25  6.1663239781204479e-04 -2.9236784591333024e-04  3.5387752678593650e-03
-   26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045051e+00
-   27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
-run_vdwl: 0.0367090517931739
+    1  4.2502214537152215e-02  6.8580119035896456e-03 -6.8677100496229701e-02
+    2 -2.4409971231138453e-04 -5.8282143696384295e-05  1.8044935805594862e-05
+    3 -1.5879676810899343e-02 -1.3312213962585376e-02 -1.1959790230130810e-02
+    4  5.4778343227770802e-04 -2.4424984321614867e-02 -3.6445490162239011e-02
+    5  7.4458982140296120e-04  5.3043116325023629e-05  1.1848540218007466e-04
+    6  2.2466945989092872e+00 -1.1355562227620619e+00  2.3685617789648648e+00
+    7 -2.9420817632825609e-03 -7.4830177547552694e-04 -1.2326317038179185e-03
+    8  1.0456973881919887e-01 -2.8794438516942737e-02 -1.0767233651978719e-02
+    9 -1.8842568296905022e-02  1.7092235687070117e-02 -1.4248069827099535e-02
+   10  1.8278642893333091e-04  4.1941592242561833e-04  9.8624961124789412e-05
+   11  2.5605560774882609e-02 -1.0270993584697993e-01 -1.1452001476172027e-01
+   12 -1.7190177814447427e+00  4.3689733469585290e+00  1.2971816478430653e+00
+   13 -1.4111675314136360e-01  4.2420896699357280e-02 -6.2611143561577903e-02
+   14 -4.1487669742220991e-02 -9.8022075695912841e-03  1.5709450788901494e-01
+   15  1.8296904307488300e+00 -4.3363458812930853e+00 -1.2757754576582720e+00
+   16  1.2006895887469950e-03  8.6089636114693700e-04  4.8031493704482794e-05
+   17  6.1663662317927603e-04 -2.9235023723413710e-04  3.5387343984160454e-03
+   18 -3.6474070486619430e-02 -2.2991550342271461e-02  1.6164948715920169e-02
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20 -6.4513560799741325e-03 -1.0256280577842596e-03 -6.5496554886125568e-04
+   21  6.2575756583543186e-03  1.1941945764063822e-03  8.5597303165342044e-04
+   22 -8.0641944111498032e-04  1.1943078425573997e-04 -9.8433130461350886e-04
+   23 -2.2951590782728504e+00  1.1606385208734131e+00 -2.3600356755963983e+00
+   24  7.2701432066201874e-02  7.6224922982964613e-02  1.0727212071804378e-01
+   25 -1.1259499193288544e-01  1.6395143300644177e-02 -9.0439962448757879e-04
+   26  1.0304882476745540e-01  7.8050496446500431e-03  1.9255643852370385e-02
+   27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
+run_vdwl: 0.0367182211916192
 run_coul: 0
 run_stress: ! |2-
-   3.2547164843322682e+00  1.2822272288053410e+01  2.9381904014809601e+00 -6.5755478139675869e+00  2.3052669923975402e+00  1.5140903126232870e+00
+   3.2545234036053254e+00  1.2817594721674045e+01  2.9383804763809485e+00 -6.5738604535059864e+00  2.3065705273606478e+00  1.5121755374667603e+00
 run_forces: ! |2
-    1  5.8196197291626200e-02  7.7034242946349835e-02  1.0456829776646272e-01
-    2 -4.1552988555246327e-02 -1.1540194679885485e-02  1.5467509805429100e-01
-    3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
-    4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
-    5 -3.3316803862839403e-02 -2.1131495092834619e-02  1.4963198384123102e-02
-    6  4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
-    7  1.0396652127649081e-03  7.5317021954246196e-04  4.1930480907776011e-05
-    8  6.4423457305213877e-03  1.1468835414812518e-03  6.8526191116136061e-04
-    9  1.7585178109228492e+00 -4.3823551563819683e+00 -1.2468505588145766e+00
-   10  1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
-   11  7.9839096035526878e-04  6.5881060273477888e-05  1.3840230606223551e-04
-   12  1.8540711169000120e-04  3.9935505493718929e-04  1.2187452986589205e-04
-   13 -1.4075050026169886e-01  1.8204883476184704e-02 -2.0674384501958810e-03
-   14 -2.4452271394244688e-04 -5.7393635529214755e-05  1.6908863929994165e-05
-   15 -3.4577717467029730e-03 -9.3350658134032588e-04 -1.5696623820874889e-03
-   16  5.4762334392971725e+00 -3.3427628201841180e+00  5.8008787111000641e+00
-   17 -1.7123087875076635e-02  1.5861563712562771e-02 -1.3049347364948664e-02
-   18  1.1434938302418582e-01  8.6112942994291432e-03  2.0292892978926169e-02
-   19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
-   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.1446743356056415e-02  8.4986882092498734e-03 -7.1565549648589480e-02
-   22 -5.5269240273286284e+00  3.3665609275390551e+00 -5.7932229791606380e+00
-   23  1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
-   24 -7.5222270706101302e-04  1.1318969997713211e-04 -9.2841932954143037e-04
-   25  1.1778375109233723e-03 -7.1254208855309762e-05  3.8035457799329405e-03
-   26 -1.6497221843622811e+00  4.4233264004281976e+00  1.2763820593322663e+00
-   27 -1.3345796635606474e-01  3.6623792481486360e-02 -5.6711027332452278e-02
+    1  4.1447236896055568e-02  8.4984633363665834e-03 -7.1565468520811443e-02
+    2 -2.4451051586476304e-04 -5.7391827303752204e-05  1.6907428582411947e-05
+    3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02
+    4  4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02
+    5  7.9841068285770012e-04  6.5880880038333371e-05  1.3840659114887740e-04
+    6  5.4775302106929926e+00 -3.3435741912382899e+00  5.8021270645808745e+00
+    7 -3.4577504657755014e-03 -9.3349532033408413e-04 -1.5696706937008277e-03
+    8  1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03
+    9 -1.7123469245219562e-02  1.5862013571050645e-02 -1.3049795876411903e-02
+   10  1.8544095678649998e-04  3.9928059116526140e-04  1.2197284521083842e-04
+   11  1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01
+   12 -1.6489596487183065e+00  4.4215309402003911e+00  1.2758457405639687e+00
+   13 -1.3347630087741680e-01  3.6628535027741112e-02 -5.6719354360201757e-02
+   14 -4.1553429683017021e-02 -1.1540368471833904e-02  1.5467778628554116e-01
+   15  1.7577484997124488e+00 -4.3805631271698307e+00 -1.2463135748050815e+00
+   16  1.0396685127639720e-03  7.5317296594891241e-04  4.1929174719427522e-05
+   17  1.1778403499163440e-03 -7.1238534940179336e-05  3.8035065505820104e-03
+   18 -3.3315903593767987e-02 -2.1130575404712599e-02  1.4962162894607431e-02
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04
+   21  6.4422979624128504e-03  1.1468754348007283e-03  6.8525347184504311e-04
+   22 -7.5216145678175033e-04  1.1318396788931372e-04 -9.2834078115899713e-04
+   23 -5.5282158633416767e+00  3.3673691649465551e+00 -5.7944723588252627e+00
+   24  5.8210356160171874e-02  7.7028326238927733e-02  1.0457588922155152e-01
+   25 -1.4075156519665147e-01  1.8202248246942915e-02 -2.0674716237672891e-03
+   26  1.1435050190904306e-01  8.6100147519947955e-03  2.0290916519561587e-02
+   27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03
 ...
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
index 3ee28958b1..fa62126a71 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
@@ -1,12 +1,15 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Mon Aug  3 16:06:24 202
+date_generated: Fri Aug  7 11:57:40 202
 epsilon: 5e-14
 prerequisites: ! |
   pair colloid
 pre_commands: ! |
   variable units index lj
+  variable atom_style index atomic
 post_commands: ! |
+  mass 1 9.0
+  mass 2 1.0
   neighbor 1.0 multi
   comm_style brick
   comm_modify mode multi
@@ -18,68 +21,68 @@ pair_coeff: ! |
   2 2 10.0 1.0 0.0 0.0 2.5
 extract: ! ""
 natoms: 27
-init_vdwl: -0.250265293649414
+init_vdwl: -0.250320882681727
 init_coul: 0
 init_stress: ! |2-
-   1.6693554149342913e+00  1.1752557173260270e+01  1.0084916384631617e+00 -5.5164068587184527e+00  3.4448938909043431e-01  2.8524984331506258e+00
+   1.6687682615057460e+00  1.1747891073356403e+01  1.0083450567161796e+00 -5.5144333681331261e+00  3.4548099128807747e-01  2.8508471154795298e+00
 init_forces: ! |2
-    1  7.2698902368314056e-02  7.6228314794484775e-02  1.0726717051410484e-01
-    2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
-    3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
-    4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
-    5 -3.6475105049685402e-02 -2.2992583864092257e-02  1.6166097759476136e-02
-    6  5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
-    7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
-    8  6.2576206692511894e-03  1.1942031910109577e-03  8.5598267089392085e-04
-    9  1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
-   10  1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
-   11  7.4457152913473112e-04  5.3043528596594623e-05  1.1848179655097060e-04
-   12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
-   13 -1.1259391902077470e-01  1.6396787556459839e-02 -9.0455786475091124e-04
-   14 -2.4411189619188785e-04 -5.8284002050384879e-05  1.8046434825690733e-05
-   15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
-   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815386e+00
-   17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
-   18  1.0304762560041125e-01  7.8062023784307467e-03  1.9257495383127633e-02
-   19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
-   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.2501672350519284e-02  6.8582908647593938e-03 -6.8677246013076107e-02
-   22 -2.2945818607502839e+00  1.1603382884260454e+00 -2.3594708301087310e+00
-   23  2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
-   24 -8.0648597970214809e-04  1.1943689027481706e-04 -9.8441554909815322e-04
-   25  6.1663239781204458e-04 -2.9236784591333030e-04  3.5387752678593654e-03
-   26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045054e+00
-   27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
-run_vdwl: 0.0367090517931737
+    1  4.2502214537152215e-02  6.8580119035896499e-03 -6.8677100496229715e-02
+    2 -2.4409971231138453e-04 -5.8282143696384295e-05  1.8044935805594862e-05
+    3 -1.5879676810899343e-02 -1.3312213962585376e-02 -1.1959790230130810e-02
+    4  5.4778343227770802e-04 -2.4424984321614867e-02 -3.6445490162239011e-02
+    5  7.4458982140296174e-04  5.3043116325023304e-05  1.1848540218007477e-04
+    6  2.2466945989092868e+00 -1.1355562227620619e+00  2.3685617789648643e+00
+    7 -2.9420817632825613e-03 -7.4830177547552715e-04 -1.2326317038179183e-03
+    8  1.0456973881919887e-01 -2.8794438516942737e-02 -1.0767233651978719e-02
+    9 -1.8842568296905022e-02  1.7092235687070117e-02 -1.4248069827099535e-02
+   10  1.8278642893333091e-04  4.1941592242561833e-04  9.8624961124789412e-05
+   11  2.5605560774882609e-02 -1.0270993584697993e-01 -1.1452001476172027e-01
+   12 -1.7190177814447429e+00  4.3689733469585290e+00  1.2971816478430653e+00
+   13 -1.4111675314136360e-01  4.2420896699357280e-02 -6.2611143561577903e-02
+   14 -4.1487669742220991e-02 -9.8022075695912841e-03  1.5709450788901494e-01
+   15  1.8296904307488300e+00 -4.3363458812930853e+00 -1.2757754576582720e+00
+   16  1.2006895887469950e-03  8.6089636114693700e-04  4.8031493704482794e-05
+   17  6.1663662317927744e-04 -2.9235023723413574e-04  3.5387343984160432e-03
+   18 -3.6474070486619430e-02 -2.2991550342271461e-02  1.6164948715920169e-02
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20 -6.4513560799741325e-03 -1.0256280577842596e-03 -6.5496554886125568e-04
+   21  6.2575756583543186e-03  1.1941945764063822e-03  8.5597303165342044e-04
+   22 -8.0641944111498032e-04  1.1943078425573997e-04 -9.8433130461350886e-04
+   23 -2.2951590782728504e+00  1.1606385208734131e+00 -2.3600356755963983e+00
+   24  7.2701432066201888e-02  7.6224922982964599e-02  1.0727212071804376e-01
+   25 -1.1259499193288544e-01  1.6395143300644177e-02 -9.0439962448757879e-04
+   26  1.0304882476745540e-01  7.8050496446500431e-03  1.9255643852370385e-02
+   27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
+run_vdwl: 0.0367182211916192
 run_coul: 0
 run_stress: ! |2-
-   3.2547164843322691e+00  1.2822272288053391e+01  2.9381904014809663e+00 -6.5755478139675931e+00  2.3052669923975411e+00  1.5140903126232879e+00
+   3.2545234036053201e+00  1.2817594721674030e+01  2.9383804763809369e+00 -6.5738604535059864e+00  2.3065705273606469e+00  1.5121755374667567e+00
 run_forces: ! |2
-    1  5.8196197291625715e-02  7.7034242946349946e-02  1.0456829776646254e-01
-    2 -4.1552988555246327e-02 -1.1540194679885485e-02  1.5467509805429100e-01
-    3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
-    4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
-    5 -3.3316803862839438e-02 -2.1131495092834646e-02  1.4963198384123119e-02
-    6  4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
-    7  1.0396652127649081e-03  7.5317021954246196e-04  4.1930480907776011e-05
-    8  6.4423457305213877e-03  1.1468835414812518e-03  6.8526191116136061e-04
-    9  1.7585178109228492e+00 -4.3823551563819700e+00 -1.2468505588145766e+00
-   10  1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
-   11  7.9839096035526857e-04  6.5881060273478105e-05  1.3840230606223543e-04
-   12  1.8540711169000120e-04  3.9935505493718929e-04  1.2187452986589205e-04
-   13 -1.4075050026169886e-01  1.8204883476184704e-02 -2.0674384501958810e-03
-   14 -2.4452271394244688e-04 -5.7393635529214755e-05  1.6908863929994165e-05
-   15 -3.4577717467029726e-03 -9.3350658134032599e-04 -1.5696623820874889e-03
-   16  5.4762334392971725e+00 -3.3427628201841184e+00  5.8008787111000641e+00
-   17 -1.7123087875076635e-02  1.5861563712562771e-02 -1.3049347364948664e-02
-   18  1.1434938302418582e-01  8.6112942994291432e-03  2.0292892978926169e-02
-   19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
-   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.1446743356056415e-02  8.4986882092498717e-03 -7.1565549648589466e-02
-   22 -5.5269240273286284e+00  3.3665609275390551e+00 -5.7932229791606371e+00
-   23  1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
-   24 -7.5222270706101302e-04  1.1318969997713211e-04 -9.2841932954143037e-04
-   25  1.1778375109233736e-03 -7.1254208855308434e-05  3.8035457799329383e-03
-   26 -1.6497221843622811e+00  4.4233264004281976e+00  1.2763820593322663e+00
-   27 -1.3345796635606427e-01  3.6623792481486235e-02 -5.6711027332452084e-02
+    1  4.1447236896055561e-02  8.4984633363665869e-03 -7.1565468520811457e-02
+    2 -2.4451051586476304e-04 -5.7391827303752204e-05  1.6907428582411947e-05
+    3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02
+    4  4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02
+    5  7.9841068285770055e-04  6.5880880038332991e-05  1.3840659114887751e-04
+    6  5.4775302106929935e+00 -3.3435741912382895e+00  5.8021270645808736e+00
+    7 -3.4577504657755018e-03 -9.3349532033408424e-04 -1.5696706937008275e-03
+    8  1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03
+    9 -1.7123469245219562e-02  1.5862013571050645e-02 -1.3049795876411903e-02
+   10  1.8544095678649998e-04  3.9928059116526140e-04  1.2197284521083842e-04
+   11  1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01
+   12 -1.6489596487183067e+00  4.4215309402003902e+00  1.2758457405639687e+00
+   13 -1.3347630087741644e-01  3.6628535027741022e-02 -5.6719354360201611e-02
+   14 -4.1553429683017021e-02 -1.1540368471833904e-02  1.5467778628554116e-01
+   15  1.7577484997124486e+00 -4.3805631271698307e+00 -1.2463135748050815e+00
+   16  1.0396685127639720e-03  7.5317296594891241e-04  4.1929174719427522e-05
+   17  1.1778403499163440e-03 -7.1238534940179363e-05  3.8035065505820104e-03
+   18 -3.3315903593767938e-02 -2.1130575404712564e-02  1.4962162894607408e-02
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04
+   21  6.4422979624128504e-03  1.1468754348007283e-03  6.8525347184504311e-04
+   22 -7.5216145678175033e-04  1.1318396788931372e-04 -9.2834078115899713e-04
+   23 -5.5282158633416767e+00  3.3673691649465547e+00 -5.7944723588252627e+00
+   24  5.8210356160171492e-02  7.7028326238927844e-02  1.0457588922155134e-01
+   25 -1.4075156519665147e-01  1.8202248246942915e-02 -2.0674716237672891e-03
+   26  1.1435050190904306e-01  8.6100147519947955e-03  2.0290916519561587e-02
+   27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03
 ...
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
index 0ef29011c8..bc455ac6e0 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
@@ -1,12 +1,15 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Mon Aug  3 22:40:52 202
+date_generated: Fri Aug  7 11:57:40 202
 epsilon: 5e-13
 prerequisites: ! |
   pair colloid
 pre_commands: ! |
   variable units index lj
+  variable atom_style index atomic
 post_commands: ! |
+  mass 1 9.0
+  mass 2 1.0
   neighbor 1.0 multi
   comm_style brick
   comm_modify mode multi
@@ -19,68 +22,68 @@ pair_coeff: ! |
   2 2 10.0 1.0 0.0 0.0 2.5
 extract: ! ""
 natoms: 27
-init_vdwl: -0.250265293649414
+init_vdwl: -0.250320882681715
 init_coul: 0
 init_stress: ! |2-
-   1.6693554149342911e+00  1.1752557173260259e+01  1.0084916384631786e+00 -5.5164068587184580e+00  3.4448938909043375e-01  2.8524984331506325e+00
+   1.6687682615058241e+00  1.1747891073356824e+01  1.0083450567162384e+00 -5.5144333681333002e+00  3.4548099128804161e-01  2.8508471154796613e+00
 init_forces: ! |2
-    1  7.2698902368313792e-02  7.6228314794484928e-02  1.0726717051410495e-01
-    2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
-    3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
-    4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
-    5 -3.6475105049685402e-02 -2.2992583864092257e-02  1.6166097759476136e-02
-    6  5.4769180740244731e-04 -2.4426732691233955e-02 -3.6444902428179146e-02
-    7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
-    8  6.2576206692511894e-03  1.1942031910109575e-03  8.5598267089392129e-04
-    9  1.8304752931477772e+00 -4.3380838069003751e+00 -1.2763141904695217e+00
-   10  1.0456768773213966e-01 -2.8797785965171449e-02 -1.0768387599117872e-02
-   11  7.4457152913473068e-04  5.3043528596594895e-05  1.1848179655097051e-04
-   12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
-   13 -1.1259391902077470e-01  1.6396787556459836e-02 -9.0455786475091167e-04
-   14 -2.4411189619188755e-04 -5.8284002050384791e-05  1.8046434825690706e-05
-   15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
-   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815390e+00
-   17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
-   18  1.0304762560041145e-01  7.8062023784307155e-03  1.9257495383127543e-02
-   19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
-   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.2501672350519284e-02  6.8582908647593982e-03 -6.8677246013076107e-02
-   22 -2.2945818607502835e+00  1.1603382884260451e+00 -2.3594708301087310e+00
-   23  2.5606115583434334e-02 -1.0270997331622238e-01 -1.1451933998746676e-01
-   24 -8.0648597970214874e-04  1.1943689027481719e-04 -9.8441554909815452e-04
-   25  6.1663239781204458e-04 -2.9236784591333030e-04  3.5387752678593654e-03
-   26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045054e+00
-   27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
-run_vdwl: 0.0367090517931635
+    1  4.2502214537152139e-02  6.8580119035896794e-03 -6.8677100496229632e-02
+    2 -2.4409971231138493e-04 -5.8282143696384329e-05  1.8044935805594828e-05
+    3 -1.5879676810899381e-02 -1.3312213962585501e-02 -1.1959790230130862e-02
+    4  5.4778343227773751e-04 -2.4424984321614905e-02 -3.6445490162238962e-02
+    5  7.4458982140296185e-04  5.3043116325022762e-05  1.1848540218007482e-04
+    6  2.2466945989093152e+00 -1.1355562227620701e+00  2.3685617789648945e+00
+    7 -2.9420817632825631e-03 -7.4830177547552694e-04 -1.2326317038179192e-03
+    8  1.0456973881919868e-01 -2.8794438516942699e-02 -1.0767233651978712e-02
+    9 -1.8842568296904984e-02  1.7092235687070075e-02 -1.4248069827099497e-02
+   10  1.8278642893333129e-04  4.1941592242561638e-04  9.8624961124791906e-05
+   11  2.5605560774882380e-02 -1.0270993584698010e-01 -1.1452001476172038e-01
+   12 -1.7190177814448016e+00  4.3689733469586800e+00  1.2971816478431131e+00
+   13 -1.4111675314136379e-01  4.2420896699357342e-02 -6.2611143561578070e-02
+   14 -4.1487669742221053e-02 -9.8022075695912807e-03  1.5709450788901488e-01
+   15  1.8296904307488884e+00 -4.3363458812932363e+00 -1.2757754576583198e+00
+   16  1.2006895887469950e-03  8.6089636114693700e-04  4.8031493704482679e-05
+   17  6.1663662317927549e-04 -2.9235023723413927e-04  3.5387343984160471e-03
+   18 -3.6474070486619471e-02 -2.2991550342271464e-02  1.6164948715920183e-02
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20 -6.4513560799741325e-03 -1.0256280577842611e-03 -6.5496554886125568e-04
+   21  6.2575756583543186e-03  1.1941945764063838e-03  8.5597303165342044e-04
+   22 -8.0641944111497544e-04  1.1943078425573959e-04 -9.8433130461350322e-04
+   23 -2.2951590782728784e+00  1.1606385208734213e+00 -2.3600356755964280e+00
+   24  7.2701432066201735e-02  7.6224922982964224e-02  1.0727212071804387e-01
+   25 -1.1259499193288525e-01  1.6395143300644142e-02 -9.0439962448757977e-04
+   26  1.0304882476745569e-01  7.8050496446502114e-03  1.9255643852370365e-02
+   27 -4.3346315050731436e-02 -2.2993111981455479e-02 -1.1392238078737104e-02
+run_vdwl: 0.0367182211916219
 run_coul: 0
 run_stress: ! |2-
-   3.2547164843321998e+00  1.2822272288053016e+01  2.9381904014809583e+00 -6.5755478139674493e+00  2.3052669923975677e+00  1.5140903126232053e+00
+   3.2545234036053388e+00  1.2817594721674228e+01  2.9383804763809755e+00 -6.5738604535060468e+00  2.3065705273606301e+00  1.5121755374668360e+00
 run_forces: ! |2
-    1  5.8196197291626575e-02  7.7034242946349710e-02  1.0456829776646283e-01
-    2 -4.1552988555246369e-02 -1.1540194679885474e-02  1.5467509805429086e-01
-    3 -6.6558201800471888e-03 -9.8090417095619570e-04 -4.5870088099424298e-04
-    4 -1.6184658518487716e-02 -1.2048418808706531e-02 -1.2190156970179285e-02
-    5 -3.3316803862839500e-02 -2.1131495092834723e-02  1.4963198384123161e-02
-    6  4.7038346343351856e-04 -3.0307837184768479e-02 -4.3608938525025828e-02
-    7  1.0396652127649044e-03  7.5317021954245870e-04  4.1930480907775929e-05
-    8  6.4423457305213851e-03  1.1468835414812505e-03  6.8526191116135909e-04
-    9  1.7585178109228026e+00 -4.3823551563818404e+00 -1.2468505588145364e+00
-   10  1.3392700382201883e-01 -2.9471624976996413e-02 -9.0915578208389941e-03
-   11  7.9839096035526651e-04  6.5881060273478051e-05  1.3840230606223500e-04
-   12  1.8540711168999979e-04  3.9935505493719320e-04  1.2187452986588761e-04
-   13 -1.4075050026169872e-01  1.8204883476184680e-02 -2.0674384501958849e-03
-   14 -2.4452271394244732e-04 -5.7393635529214925e-05  1.6908863929994199e-05
-   15 -3.4577717467029808e-03 -9.3350658134032805e-04 -1.5696623820874909e-03
-   16  5.4762334392971521e+00 -3.3427628201841029e+00  5.8008787111000384e+00
-   17 -1.7123087875076739e-02  1.5861563712562882e-02 -1.3049347364948762e-02
-   18  1.1434938302418579e-01  8.6112942994289246e-03  2.0292892978925857e-02
-   19 -3.8092989065812349e-02 -1.9963855292591714e-02 -9.8568020007968171e-03
-   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.1446743356056477e-02  8.4986882092497468e-03 -7.1565549648589286e-02
-   22 -5.5269240273286080e+00  3.3665609275390400e+00 -5.7932229791606122e+00
-   23  1.5450935830291862e-02 -1.0557581147017453e-01 -1.1539704280712934e-01
-   24 -7.5222270706101790e-04  1.1318969997713260e-04 -9.2841932954143699e-04
-   25  1.1778375109233756e-03 -7.1254208855309979e-05  3.8035457799329474e-03
-   26 -1.6497221843622341e+00  4.4233264004280688e+00  1.2763820593322264e+00
-   27 -1.3345796635606499e-01  3.6623792481486409e-02 -5.6711027332452466e-02
+    1  4.1447236896055638e-02  8.4984633363665851e-03 -7.1565468520811498e-02
+    2 -2.4451051586476380e-04 -5.7391827303752326e-05  1.6907428582411937e-05
+    3 -1.6184661894786685e-02 -1.2047019655368075e-02 -1.2189740041384702e-02
+    4  4.7049123492350683e-04 -3.0305522972901157e-02 -4.3609470856651830e-02
+    5  7.9841068285770012e-04  6.5880880038332612e-05  1.3840659114887713e-04
+    6  5.4775302106929926e+00 -3.3435741912382899e+00  5.8021270645808745e+00
+    7 -3.4577504657755053e-03 -9.3349532033408424e-04 -1.5696706937008277e-03
+    8  1.3392885595460410e-01 -2.9467417351771743e-02 -9.0902656642780511e-03
+    9 -1.7123469245219562e-02  1.5862013571050645e-02 -1.3049795876411906e-02
+   10  1.8544095678649792e-04  3.9928059116526535e-04  1.2197284521083560e-04
+   11  1.5450042897696470e-02 -1.0557539868014387e-01 -1.1539698970598380e-01
+   12 -1.6489596487183285e+00  4.4215309402004559e+00  1.2758457405639874e+00
+   13 -1.3347630087741638e-01  3.6628535027741001e-02 -5.6719354360201764e-02
+   14 -4.1553429683017180e-02 -1.1540368471833928e-02  1.5467778628554141e-01
+   15  1.7577484997124713e+00 -4.3805631271698946e+00 -1.2463135748050993e+00
+   16  1.0396685127639722e-03  7.5317296594891231e-04  4.1929174719427319e-05
+   17  1.1778403499163354e-03 -7.1238534940187549e-05  3.8035065505820221e-03
+   18 -3.3315903593768015e-02 -2.1130575404712623e-02  1.4962162894607469e-02
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20 -6.6557683033616182e-03 -9.8089615075005370e-04 -4.5869764220629415e-04
+   21  6.4422979624128504e-03  1.1468754348007311e-03  6.8525347184504181e-04
+   22 -7.5216145678175326e-04  1.1318396788931422e-04 -9.2834078115900081e-04
+   23 -5.5282158633416776e+00  3.3673691649465551e+00 -5.7944723588252627e+00
+   24  5.8210356160171721e-02  7.7028326238927830e-02  1.0457588922155144e-01
+   25 -1.4075156519665108e-01  1.8202248246942852e-02 -2.0674716237672969e-03
+   26  1.1435050190904378e-01  8.6100147519948857e-03  2.0290916519561344e-02
+   27 -3.8088820630047288e-02 -1.9961457381631711e-02 -9.8563367312924106e-03
 ...
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
index 5d2e3147de..78341ac455 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
@@ -1,12 +1,15 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Mon Aug  3 16:06:24 202
+date_generated: Fri Aug  7 11:57:40 202
 epsilon: 5e-14
 prerequisites: ! |
   pair colloid
 pre_commands: ! |
   variable units index lj
+  variable atom_style index atomic
 post_commands: ! |
+  mass 1 9.0
+  mass 2 1.0
   neighbor 1.0 multi
   comm_style tiled
   comm_modify mode multi
@@ -18,68 +21,68 @@ pair_coeff: ! |
   2 2 10.0 1.0 0.0 0.0 2.5
 extract: ! ""
 natoms: 27
-init_vdwl: -0.250265293649414
+init_vdwl: -0.250320882681727
 init_coul: 0
 init_stress: ! |2-
-   1.6693554149342913e+00  1.1752557173260270e+01  1.0084916384631617e+00 -5.5164068587184527e+00  3.4448938909043431e-01  2.8524984331506258e+00
+   1.6687682615057460e+00  1.1747891073356403e+01  1.0083450567161796e+00 -5.5144333681331261e+00  3.4548099128807747e-01  2.8508471154795298e+00
 init_forces: ! |2
-    1  7.2698902368314056e-02  7.6228314794484775e-02  1.0726717051410484e-01
-    2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
-    3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
-    4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
-    5 -3.6475105049685402e-02 -2.2992583864092257e-02  1.6166097759476136e-02
-    6  5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
-    7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
-    8  6.2576206692511894e-03  1.1942031910109577e-03  8.5598267089392085e-04
-    9  1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
-   10  1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
-   11  7.4457152913473112e-04  5.3043528596594623e-05  1.1848179655097060e-04
-   12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
-   13 -1.1259391902077470e-01  1.6396787556459839e-02 -9.0455786475091124e-04
-   14 -2.4411189619188785e-04 -5.8284002050384879e-05  1.8046434825690733e-05
-   15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
-   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815386e+00
-   17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
-   18  1.0304762560041125e-01  7.8062023784307467e-03  1.9257495383127633e-02
-   19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
-   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.2501672350519284e-02  6.8582908647593938e-03 -6.8677246013076107e-02
-   22 -2.2945818607502839e+00  1.1603382884260454e+00 -2.3594708301087310e+00
-   23  2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
-   24 -8.0648597970214809e-04  1.1943689027481706e-04 -9.8441554909815322e-04
-   25  6.1663239781204458e-04 -2.9236784591333030e-04  3.5387752678593654e-03
-   26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045054e+00
-   27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
-run_vdwl: 0.0367090517931737
+    1  4.2502214537152215e-02  6.8580119035896499e-03 -6.8677100496229715e-02
+    2 -2.4409971231138453e-04 -5.8282143696384295e-05  1.8044935805594862e-05
+    3 -1.5879676810899343e-02 -1.3312213962585376e-02 -1.1959790230130810e-02
+    4  5.4778343227770802e-04 -2.4424984321614867e-02 -3.6445490162239011e-02
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+    6  2.2466945989092868e+00 -1.1355562227620619e+00  2.3685617789648643e+00
+    7 -2.9420817632825613e-03 -7.4830177547552715e-04 -1.2326317038179183e-03
+    8  1.0456973881919887e-01 -2.8794438516942737e-02 -1.0767233651978719e-02
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+   10  1.8278642893333091e-04  4.1941592242561833e-04  9.8624961124789412e-05
+   11  2.5605560774882609e-02 -1.0270993584697993e-01 -1.1452001476172027e-01
+   12 -1.7190177814447429e+00  4.3689733469585290e+00  1.2971816478430653e+00
+   13 -1.4111675314136360e-01  4.2420896699357280e-02 -6.2611143561577903e-02
+   14 -4.1487669742220991e-02 -9.8022075695912841e-03  1.5709450788901494e-01
+   15  1.8296904307488300e+00 -4.3363458812930853e+00 -1.2757754576582720e+00
+   16  1.2006895887469950e-03  8.6089636114693700e-04  4.8031493704482794e-05
+   17  6.1663662317927744e-04 -2.9235023723413574e-04  3.5387343984160432e-03
+   18 -3.6474070486619430e-02 -2.2991550342271461e-02  1.6164948715920169e-02
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20 -6.4513560799741325e-03 -1.0256280577842596e-03 -6.5496554886125568e-04
+   21  6.2575756583543186e-03  1.1941945764063822e-03  8.5597303165342044e-04
+   22 -8.0641944111498032e-04  1.1943078425573997e-04 -9.8433130461350886e-04
+   23 -2.2951590782728504e+00  1.1606385208734131e+00 -2.3600356755963983e+00
+   24  7.2701432066201888e-02  7.6224922982964599e-02  1.0727212071804376e-01
+   25 -1.1259499193288544e-01  1.6395143300644177e-02 -9.0439962448757879e-04
+   26  1.0304882476745540e-01  7.8050496446500431e-03  1.9255643852370385e-02
+   27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
+run_vdwl: 0.0367182211916192
 run_coul: 0
 run_stress: ! |2-
-   3.2547164843322691e+00  1.2822272288053391e+01  2.9381904014809663e+00 -6.5755478139675931e+00  2.3052669923975411e+00  1.5140903126232879e+00
+   3.2545234036053201e+00  1.2817594721674030e+01  2.9383804763809369e+00 -6.5738604535059864e+00  2.3065705273606469e+00  1.5121755374667567e+00
 run_forces: ! |2
-    1  5.8196197291625715e-02  7.7034242946349946e-02  1.0456829776646254e-01
-    2 -4.1552988555246327e-02 -1.1540194679885485e-02  1.5467509805429100e-01
-    3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
-    4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
-    5 -3.3316803862839438e-02 -2.1131495092834646e-02  1.4963198384123119e-02
-    6  4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
-    7  1.0396652127649081e-03  7.5317021954246196e-04  4.1930480907776011e-05
-    8  6.4423457305213877e-03  1.1468835414812518e-03  6.8526191116136061e-04
-    9  1.7585178109228492e+00 -4.3823551563819700e+00 -1.2468505588145766e+00
-   10  1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
-   11  7.9839096035526857e-04  6.5881060273478105e-05  1.3840230606223543e-04
-   12  1.8540711169000120e-04  3.9935505493718929e-04  1.2187452986589205e-04
-   13 -1.4075050026169886e-01  1.8204883476184704e-02 -2.0674384501958810e-03
-   14 -2.4452271394244688e-04 -5.7393635529214755e-05  1.6908863929994165e-05
-   15 -3.4577717467029726e-03 -9.3350658134032599e-04 -1.5696623820874889e-03
-   16  5.4762334392971725e+00 -3.3427628201841184e+00  5.8008787111000641e+00
-   17 -1.7123087875076635e-02  1.5861563712562771e-02 -1.3049347364948664e-02
-   18  1.1434938302418582e-01  8.6112942994291432e-03  2.0292892978926169e-02
-   19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
-   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.1446743356056415e-02  8.4986882092498717e-03 -7.1565549648589466e-02
-   22 -5.5269240273286284e+00  3.3665609275390551e+00 -5.7932229791606371e+00
-   23  1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
-   24 -7.5222270706101302e-04  1.1318969997713211e-04 -9.2841932954143037e-04
-   25  1.1778375109233736e-03 -7.1254208855308434e-05  3.8035457799329383e-03
-   26 -1.6497221843622811e+00  4.4233264004281976e+00  1.2763820593322663e+00
-   27 -1.3345796635606427e-01  3.6623792481486235e-02 -5.6711027332452084e-02
+    1  4.1447236896055561e-02  8.4984633363665869e-03 -7.1565468520811457e-02
+    2 -2.4451051586476304e-04 -5.7391827303752204e-05  1.6907428582411947e-05
+    3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02
+    4  4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02
+    5  7.9841068285770055e-04  6.5880880038332991e-05  1.3840659114887751e-04
+    6  5.4775302106929935e+00 -3.3435741912382895e+00  5.8021270645808736e+00
+    7 -3.4577504657755018e-03 -9.3349532033408424e-04 -1.5696706937008275e-03
+    8  1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03
+    9 -1.7123469245219562e-02  1.5862013571050645e-02 -1.3049795876411903e-02
+   10  1.8544095678649998e-04  3.9928059116526140e-04  1.2197284521083842e-04
+   11  1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01
+   12 -1.6489596487183067e+00  4.4215309402003902e+00  1.2758457405639687e+00
+   13 -1.3347630087741644e-01  3.6628535027741022e-02 -5.6719354360201611e-02
+   14 -4.1553429683017021e-02 -1.1540368471833904e-02  1.5467778628554116e-01
+   15  1.7577484997124486e+00 -4.3805631271698307e+00 -1.2463135748050815e+00
+   16  1.0396685127639720e-03  7.5317296594891241e-04  4.1929174719427522e-05
+   17  1.1778403499163440e-03 -7.1238534940179363e-05  3.8035065505820104e-03
+   18 -3.3315903593767938e-02 -2.1130575404712564e-02  1.4962162894607408e-02
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04
+   21  6.4422979624128504e-03  1.1468754348007283e-03  6.8525347184504311e-04
+   22 -7.5216145678175033e-04  1.1318396788931372e-04 -9.2834078115899713e-04
+   23 -5.5282158633416767e+00  3.3673691649465547e+00 -5.7944723588252627e+00
+   24  5.8210356160171492e-02  7.7028326238927844e-02  1.0457588922155134e-01
+   25 -1.4075156519665147e-01  1.8202248246942915e-02 -2.0674716237672891e-03
+   26  1.1435050190904306e-01  8.6100147519947955e-03  2.0290916519561587e-02
+   27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03
 ...
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
index 25c84a5938..4af6734f07 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
@@ -1,12 +1,15 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Mon Aug  3 22:40:52 202
+date_generated: Fri Aug  7 11:57:40 202
 epsilon: 5e-13
 prerequisites: ! |
   pair colloid
 pre_commands: ! |
   variable units index lj
+  variable atom_style index atomic
 post_commands: ! |
+  mass 1 9.0
+  mass 2 1.0
   neighbor 1.0 multi
   comm_style tiled
   comm_modify mode multi
@@ -19,68 +22,68 @@ pair_coeff: ! |
   2 2 10.0 1.0 0.0 0.0 2.5
 extract: ! ""
 natoms: 27
-init_vdwl: -0.250265293649414
+init_vdwl: -0.250320882681715
 init_coul: 0
 init_stress: ! |2-
-   1.6693554149342911e+00  1.1752557173260259e+01  1.0084916384631786e+00 -5.5164068587184580e+00  3.4448938909043375e-01  2.8524984331506325e+00
+   1.6687682615058241e+00  1.1747891073356824e+01  1.0083450567162384e+00 -5.5144333681333002e+00  3.4548099128804161e-01  2.8508471154796613e+00
 init_forces: ! |2
-    1  7.2698902368313792e-02  7.6228314794484928e-02  1.0726717051410495e-01
-    2 -4.1487528743785314e-02 -9.8021436494101673e-03  1.5709289685835706e-01
-    3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
-    4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
-    5 -3.6475105049685402e-02 -2.2992583864092257e-02  1.6166097759476136e-02
-    6  5.4769180740244731e-04 -2.4426732691233955e-02 -3.6444902428179146e-02
-    7  1.2006858444817004e-03  8.6089326153587114e-04  4.8033026817420977e-05
-    8  6.2576206692511894e-03  1.1942031910109575e-03  8.5598267089392129e-04
-    9  1.8304752931477772e+00 -4.3380838069003751e+00 -1.2763141904695217e+00
-   10  1.0456768773213966e-01 -2.8797785965171449e-02 -1.0768387599117872e-02
-   11  7.4457152913473068e-04  5.3043528596594895e-05  1.1848179655097051e-04
-   12  1.8275344545112628e-04  4.1948901318387846e-04  9.8529270880004928e-05
-   13 -1.1259391902077470e-01  1.6396787556459836e-02 -9.0455786475091167e-04
-   14 -2.4411189619188755e-04 -5.8284002050384791e-05  1.8046434825690706e-05
-   15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
-   16  2.2461127490925330e+00 -1.1352527056039741e+00  2.3679980564815390e+00
-   17 -1.8842133286566962e-02  1.7091738246445273e-02 -1.4247568288438442e-02
-   18  1.0304762560041145e-01  7.8062023784307155e-03  1.9257495383127543e-02
-   19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
-   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.2501672350519284e-02  6.8582908647593982e-03 -6.8677246013076107e-02
-   22 -2.2945818607502835e+00  1.1603382884260451e+00 -2.3594708301087310e+00
-   23  2.5606115583434334e-02 -1.0270997331622238e-01 -1.1451933998746676e-01
-   24 -8.0648597970214874e-04  1.1943689027481719e-04 -9.8441554909815452e-04
-   25  6.1663239781204458e-04 -2.9236784591333030e-04  3.5387752678593654e-03
-   26 -1.7197958284241512e+00  4.3707144027711022e+00  1.2977194913045054e+00
-   27 -1.4110864281012736e-01  4.2418795982941855e-02 -6.2606997884263993e-02
-run_vdwl: 0.0367090517931635
+    1  4.2502214537152139e-02  6.8580119035896794e-03 -6.8677100496229632e-02
+    2 -2.4409971231138493e-04 -5.8282143696384329e-05  1.8044935805594828e-05
+    3 -1.5879676810899381e-02 -1.3312213962585501e-02 -1.1959790230130862e-02
+    4  5.4778343227773751e-04 -2.4424984321614905e-02 -3.6445490162238962e-02
+    5  7.4458982140296185e-04  5.3043116325022762e-05  1.1848540218007482e-04
+    6  2.2466945989093152e+00 -1.1355562227620701e+00  2.3685617789648945e+00
+    7 -2.9420817632825631e-03 -7.4830177547552694e-04 -1.2326317038179192e-03
+    8  1.0456973881919868e-01 -2.8794438516942699e-02 -1.0767233651978712e-02
+    9 -1.8842568296904984e-02  1.7092235687070075e-02 -1.4248069827099497e-02
+   10  1.8278642893333129e-04  4.1941592242561638e-04  9.8624961124791906e-05
+   11  2.5605560774882380e-02 -1.0270993584698010e-01 -1.1452001476172038e-01
+   12 -1.7190177814448016e+00  4.3689733469586800e+00  1.2971816478431131e+00
+   13 -1.4111675314136379e-01  4.2420896699357342e-02 -6.2611143561578070e-02
+   14 -4.1487669742221053e-02 -9.8022075695912807e-03  1.5709450788901488e-01
+   15  1.8296904307488884e+00 -4.3363458812932363e+00 -1.2757754576583198e+00
+   16  1.2006895887469950e-03  8.6089636114693700e-04  4.8031493704482679e-05
+   17  6.1663662317927549e-04 -2.9235023723413927e-04  3.5387343984160471e-03
+   18 -3.6474070486619471e-02 -2.2991550342271464e-02  1.6164948715920183e-02
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20 -6.4513560799741325e-03 -1.0256280577842611e-03 -6.5496554886125568e-04
+   21  6.2575756583543186e-03  1.1941945764063838e-03  8.5597303165342044e-04
+   22 -8.0641944111497544e-04  1.1943078425573959e-04 -9.8433130461350322e-04
+   23 -2.2951590782728784e+00  1.1606385208734213e+00 -2.3600356755964280e+00
+   24  7.2701432066201735e-02  7.6224922982964224e-02  1.0727212071804387e-01
+   25 -1.1259499193288525e-01  1.6395143300644142e-02 -9.0439962448757977e-04
+   26  1.0304882476745569e-01  7.8050496446502114e-03  1.9255643852370365e-02
+   27 -4.3346315050731436e-02 -2.2993111981455479e-02 -1.1392238078737104e-02
+run_vdwl: 0.0367182211916219
 run_coul: 0
 run_stress: ! |2-
-   3.2547164843321998e+00  1.2822272288053016e+01  2.9381904014809583e+00 -6.5755478139674493e+00  2.3052669923975677e+00  1.5140903126232053e+00
+   3.2545234036053388e+00  1.2817594721674228e+01  2.9383804763809755e+00 -6.5738604535060468e+00  2.3065705273606301e+00  1.5121755374668360e+00
 run_forces: ! |2
-    1  5.8196197291626575e-02  7.7034242946349710e-02  1.0456829776646283e-01
-    2 -4.1552988555246369e-02 -1.1540194679885474e-02  1.5467509805429086e-01
-    3 -6.6558201800471888e-03 -9.8090417095619570e-04 -4.5870088099424298e-04
-    4 -1.6184658518487716e-02 -1.2048418808706531e-02 -1.2190156970179285e-02
-    5 -3.3316803862839500e-02 -2.1131495092834723e-02  1.4963198384123161e-02
-    6  4.7038346343351856e-04 -3.0307837184768479e-02 -4.3608938525025828e-02
-    7  1.0396652127649044e-03  7.5317021954245870e-04  4.1930480907775929e-05
-    8  6.4423457305213851e-03  1.1468835414812505e-03  6.8526191116135909e-04
-    9  1.7585178109228026e+00 -4.3823551563818404e+00 -1.2468505588145364e+00
-   10  1.3392700382201883e-01 -2.9471624976996413e-02 -9.0915578208389941e-03
-   11  7.9839096035526651e-04  6.5881060273478051e-05  1.3840230606223500e-04
-   12  1.8540711168999979e-04  3.9935505493719320e-04  1.2187452986588761e-04
-   13 -1.4075050026169872e-01  1.8204883476184680e-02 -2.0674384501958849e-03
-   14 -2.4452271394244732e-04 -5.7393635529214925e-05  1.6908863929994199e-05
-   15 -3.4577717467029808e-03 -9.3350658134032805e-04 -1.5696623820874909e-03
-   16  5.4762334392971521e+00 -3.3427628201841029e+00  5.8008787111000384e+00
-   17 -1.7123087875076739e-02  1.5861563712562882e-02 -1.3049347364948762e-02
-   18  1.1434938302418579e-01  8.6112942994289246e-03  2.0292892978925857e-02
-   19 -3.8092989065812349e-02 -1.9963855292591714e-02 -9.8568020007968171e-03
-   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-   21  4.1446743356056477e-02  8.4986882092497468e-03 -7.1565549648589286e-02
-   22 -5.5269240273286080e+00  3.3665609275390400e+00 -5.7932229791606122e+00
-   23  1.5450935830291862e-02 -1.0557581147017453e-01 -1.1539704280712934e-01
-   24 -7.5222270706101790e-04  1.1318969997713260e-04 -9.2841932954143699e-04
-   25  1.1778375109233756e-03 -7.1254208855309979e-05  3.8035457799329474e-03
-   26 -1.6497221843622341e+00  4.4233264004280688e+00  1.2763820593322264e+00
-   27 -1.3345796635606499e-01  3.6623792481486409e-02 -5.6711027332452466e-02
+    1  4.1447236896055638e-02  8.4984633363665851e-03 -7.1565468520811498e-02
+    2 -2.4451051586476380e-04 -5.7391827303752326e-05  1.6907428582411937e-05
+    3 -1.6184661894786685e-02 -1.2047019655368075e-02 -1.2189740041384702e-02
+    4  4.7049123492350683e-04 -3.0305522972901157e-02 -4.3609470856651830e-02
+    5  7.9841068285770012e-04  6.5880880038332612e-05  1.3840659114887713e-04
+    6  5.4775302106929926e+00 -3.3435741912382899e+00  5.8021270645808745e+00
+    7 -3.4577504657755053e-03 -9.3349532033408424e-04 -1.5696706937008277e-03
+    8  1.3392885595460410e-01 -2.9467417351771743e-02 -9.0902656642780511e-03
+    9 -1.7123469245219562e-02  1.5862013571050645e-02 -1.3049795876411906e-02
+   10  1.8544095678649792e-04  3.9928059116526535e-04  1.2197284521083560e-04
+   11  1.5450042897696470e-02 -1.0557539868014387e-01 -1.1539698970598380e-01
+   12 -1.6489596487183285e+00  4.4215309402004559e+00  1.2758457405639874e+00
+   13 -1.3347630087741638e-01  3.6628535027741001e-02 -5.6719354360201764e-02
+   14 -4.1553429683017180e-02 -1.1540368471833928e-02  1.5467778628554141e-01
+   15  1.7577484997124713e+00 -4.3805631271698946e+00 -1.2463135748050993e+00
+   16  1.0396685127639722e-03  7.5317296594891231e-04  4.1929174719427319e-05
+   17  1.1778403499163354e-03 -7.1238534940187549e-05  3.8035065505820221e-03
+   18 -3.3315903593768015e-02 -2.1130575404712623e-02  1.4962162894607469e-02
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20 -6.6557683033616182e-03 -9.8089615075005370e-04 -4.5869764220629415e-04
+   21  6.4422979624128504e-03  1.1468754348007311e-03  6.8525347184504181e-04
+   22 -7.5216145678175326e-04  1.1318396788931422e-04 -9.2834078115900081e-04
+   23 -5.5282158633416776e+00  3.3673691649465551e+00 -5.7944723588252627e+00
+   24  5.8210356160171721e-02  7.7028326238927830e-02  1.0457588922155144e-01
+   25 -1.4075156519665108e-01  1.8202248246942852e-02 -2.0674716237672969e-03
+   26  1.1435050190904378e-01  8.6100147519948857e-03  2.0290916519561344e-02
+   27 -3.8088820630047288e-02 -1.9961457381631711e-02 -9.8563367312924106e-03
 ...
diff --git a/unittest/force-styles/tests/dump.colloid b/unittest/force-styles/tests/dump.colloid
new file mode 100644
index 0000000000..b2d198a59f
--- /dev/null
+++ b/unittest/force-styles/tests/dump.colloid
@@ -0,0 +1,36 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+27
+ITEM: BOX BOUNDS pp pp pp
+-2.4369109205960360e-01 1.3743691092059596e+01
+-2.4369109205960360e-01 1.3743691092059596e+01
+-2.4369109205960360e-01 1.3743691092059596e+01
+ITEM: ATOMS id type x y z vx vy vz 
+21 1 8.21828 3.86165 3.92664 0.510863 0.507178 0.0381215 
+14 2 3.9718 12.1964 11.8009 0.0444237 -0.959269 1.28929 
+4 2 12.7496 0.289578 13.6651 -0.217835 0.609886 -0.110342 
+6 2 10.4848 0.731401 0.205796 -0.15767 -1.21305 -1.53217 
+11 2 6.37039 0.750671 11.2289 2.80994 -0.0448456 -2.94974 
+16 2 1.78161 9.31535 13.003 -2.51427 0.860021 -1.33407 
+15 2 2.59072 7.09239 9.56442 -1.97168 0.34144 -1.28955 
+10 2 2.06473 10.9366 0.214399 1.59322 -1.48546 -0.593105 
+17 2 10.8957 1.46159 5.99667 0.305762 -1.72645 0.915129 
+12 2 8.98918 13.1553 7.38014 1.857 1.21718 0.744612 
+23 2 9.67973 5.58713 0.550541 0.682666 -1.22266 -0.575337 
+26 2 10.1502 13.4511 13.1305 2.06035 1.46115 -1.28025 
+27 2 0.585452 3.37064 13.2034 0.249901 2.38857 -1.84926 
+2 2 12.4015 4.49918 8.45394 0.26058 0.71801 0.232612 
+9 1 11.2848 10.6028 12.2943 -0.347645 0.303048 -0.276295 
+7 2 3.67365 0.603143 3.74484 -2.26913 -3.19603 -0.148176 
+25 2 0.580286 6.55703 8.20451 1.11754 -0.550797 1.19039 
+5 2 0.437042 12.6267 10.9008 0.206579 1.6145 -1.46403 
+20 2 0.596069 -0.0302938 6.65065 0.059058 -0.247493 -1.10402 
+3 2 2.40259 3.53727 6.53957 -0.518633 0.574884 -1.17357 
+8 2 0.251545 3.20909 6.39479 -0.443767 1.73573 1.95149 
+24 2 0.885532 10.0714 2.68664 -0.287269 -0.137253 2.23625 
+22 2 1.157 9.63392 12.3475 0.0703158 2.46128 1.15967 
+1 1 11.5166 4.28937 11.8474 -0.611544 -1.37706 0.64884 
+13 2 3.45733 10.7094 0.207068 -1.70873 1.26677 0.687991 
+18 2 8.38801 4.83435 0.0229145 1.02334 1.44095 0.70152 
+19 2 0.89041 6.17897 12.7392 1.78325 -0.805584 0.598677 
diff --git a/unittest/force-styles/tests/in.colloid b/unittest/force-styles/tests/in.colloid
index 69e62e6616..d03cfeb1b3 100644
--- a/unittest/force-styles/tests/in.colloid
+++ b/unittest/force-styles/tests/in.colloid
@@ -1,16 +1,19 @@
+variable  atom_style      index  atomic
 variable  newton_pair     index  on
 variable  newton_bond     index  on
 variable  units           index  lj
 variable  input_dir       index  .
-variable  data_file       index ${input_dir}/data.colloid
-variable  pair_style      index 'zero 8.0'
+variable  dump_file       index  ${input_dir}/dump.colloid
+variable  pair_style      index  'zero 8.0'
 
-atom_style       atomic
+atom_style       ${atom_style}
 atom_modify      map array
 neigh_modify     delay 2 every 2 check no
 timestep         0.01
 units            ${units}
 newton           ${newton_pair} ${newton_bond}
 
+region box block 0 1 0 1 0 1
+create_box 2 box
 pair_style       ${pair_style}
-read_data        ${data_file}
+read_dump        ${dump_file} 0 x y z vx vy vz box yes replace yes add yes

From 1c33bff55709e3629b44642335cfb9fa7f17fe60 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 12:04:23 -0400
Subject: [PATCH 103/122] add test for pair style yukawa/colloid

---
 unittest/force-styles/test_pair_style.cpp     |  3 +-
 .../tests/atomic-pair-yukawa_colloid.yaml     | 90 +++++++++++++++++++
 2 files changed, 92 insertions(+), 1 deletion(-)
 create mode 100644 unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml

diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index 8bbc56b190..949922c209 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -1102,8 +1102,9 @@ TEST(PairStyle, single)
 
     // The single function in EAM is different from what we assume
     // here, therefore we have to skip testing those pair styles.
-    // Pair style colloid is also not compatible with this single tester
+    // Pair styles colloid  and yukawa/colloid are also not compatible with this single tester
     if ((test_config.pair_style.substr(0, 7) == "colloid") ||
+        (test_config.pair_style.substr(0, 14) == "yukawa/colloid") ||
         (test_config.pair_style.substr(0, 3) == "eam") ||
         ((test_config.pair_style.substr(0, 6) == "hybrid") &&
          (test_config.pair_style.find("eam") != std::string::npos))
diff --git a/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml b/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
new file mode 100644
index 0000000000..47aed604b5
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
@@ -0,0 +1,90 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 11:57:18 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom sphere
+  pair yukawa/colloid
+pre_commands: ! |
+  variable atom_style index sphere
+  variable units index lj
+post_commands: ! |
+  neighbor 1.0 bin
+  set type 1 diameter 10.0
+  set type 2 diameter 2.0
+  set type 1 mass 9
+  set type 2 mass 1
+  comm_style brick
+  comm_modify mode single
+input_file: in.colloid
+pair_style: yukawa/colloid 2.0 10.0
+pair_coeff: ! |
+  1 1  1.0
+  2 2  1.0
+extract: ! ""
+natoms: 27
+init_vdwl: 1707.69163115118
+init_coul: 0
+init_stress: ! |2-
+   2.4925595248180834e+03  1.1916297836190974e+04  4.2828223324219935e+03 -6.2926457403782319e+02 -1.7226034441498136e+03  5.5422724571118408e+02
+init_forces: ! |2
+    1 -2.8073880670318630e+02 -3.6574615210967174e+01  4.7565224775875566e+02
+    2  2.3027877541417990e-01  1.6647663238453284e-01 -2.1300802125032775e-01
+    3  1.8622627556377072e+01  1.7418315889430680e+01  1.9280726577143295e+01
+    4 -7.3743135329248597e+00 -6.4975793137692266e+00  1.9087670320521170e+01
+    5 -7.3508494479766084e-01 -8.2412697672753554e-02 -1.5005702909189306e-01
+    6  1.7320395916857287e+01 -6.9106780354930022e+00  6.7386175962978516e+00
+    7  9.7499103643197738e-01  2.8721632142794878e-01 -1.3683232724866815e-01
+    8  2.2391232246860548e+00  1.8632130657290362e+00  2.8452312139560512e+00
+    9  2.6120269982516259e+01 -2.3547928165823137e+01  1.9856374488043990e+01
+   10 -2.9190321849908918e-01 -7.0017048921340086e-01 -9.9615253363349865e-02
+   11 -5.8024253397001047e+01  7.4184703338136487e+01  7.3828250135196384e+01
+   12 -1.0277418233612232e+02  2.4686493514916592e+02  7.4290394668583573e+01
+   13  1.3965005601545434e+02 -4.2084570633905948e+01  6.1958980300171035e+01
+   14  3.6697320620807275e+01  8.6115282692863957e+00 -1.3906289416834983e+02
+   15 -8.5092137312502928e+01  1.1159723118540235e+03  3.0461666086127067e+01
+   16 -1.8099080349864165e+00 -1.3135880330559653e+00 -8.4442537815862126e-02
+   17  2.4546690085251077e+00  1.7537421798378037e+00 -3.3817011465816957e+00
+   18  4.4293462019142360e+01  2.8134418379238621e+01 -1.9735439838065982e+01
+   19  7.8525271410608902e-02 -1.1498657067680788e-01 -7.4723395308434110e-02
+   20  3.4699828137264332e-01  7.4355875426966742e-02  1.6880277552367914e-01
+   21  6.1324943592158676e-03 -2.4185735692050653e-01 -6.1590239429122051e-01
+   22  1.0804874612636051e+00 -2.2067492158303806e-01  1.6567391908442186e+00
+   23  4.9915427835439715e+01 -1.1135563673834811e+01 -5.0251923876004341e+00
+   24  2.0209221554195148e+02 -1.4144153617755655e+03 -6.2249923336790516e+02
+   25  3.9091258782696285e+00 -3.5326654057532719e-01  4.7334165925855037e-01
+   26 -6.0742511180270498e+01  2.1819250139897854e+01 -8.7460910512647203e+00
+   27  5.1550993740012451e+01  2.7042786325070402e+01  1.3526090147715118e+01
+run_vdwl: 1575.69696944305
+run_coul: 0
+run_stress: ! |2-
+   2.4310358996496175e+03  1.0611033965692919e+04  4.2344282495048510e+03 -5.6382618739022053e+02 -1.6935187027968664e+03  4.4593574140700639e+02
+run_forces: ! |2
+    1 -2.7762358875203591e+02 -3.3522704178453480e+01  4.7557590618231694e+02
+    2  2.4317913022941889e-01  1.7744056618982068e-01 -2.2528328998975972e-01
+    3  1.9667784727966133e+01  1.5907025683392845e+01  2.0583766731676139e+01
+    4 -8.3875488981376929e+00 -6.0231217433137303e+00  2.1554309647434778e+01
+    5 -8.5152781963590918e-01 -1.1004305935986665e-01 -1.7275573908544040e-01
+    6  1.8607854912608815e+01 -8.0690580489536075e+00  7.4115121376789652e+00
+    7  1.0037842000566890e+00  3.0469001099466991e-01 -1.0195470002048487e-01
+    8  1.4685549650889422e+00  1.7550536263328533e+00  2.7174655913954795e+00
+    9  2.4043671691288100e+01 -2.2058923465111938e+01  1.8266595927951585e+01
+   10 -3.1657706731408702e-01 -6.9174072637663009e-01 -1.5895894278808675e-01
+   11 -5.4611494262879383e+01  7.4128446442577001e+01  6.9631032221728688e+01
+   12 -9.3695192031995276e+01  2.3124510064923135e+02  6.8667450914211102e+01
+   13  1.4062295602526049e+02 -3.7432297151342027e+01  6.0494178049029969e+01
+   14  3.4958061053466423e+01  1.0855839353901107e+01 -1.3021907727485785e+02
+   15 -8.1926962376847030e+01  8.6656826606398010e+02  1.6051171760696974e+01
+   16 -1.5215416696257074e+00 -1.1191680395224315e+00 -7.6881819686901345e-02
+   17  2.3127260214746213e+00  1.6963005083714262e+00 -3.2413902935921133e+00
+   18  4.1625898583800243e+01  2.6262688172974642e+01 -1.8790281538579794e+01
+   19  7.9364878570280045e-02 -1.1055788876342093e-01 -7.7130870221545716e-02
+   20  3.5776346514385171e-01  6.8880229496094403e-02  1.4704372374891173e-01
+   21  3.9667534272591287e-02 -2.5273561236526559e-01 -6.6940380615943207e-01
+   22  9.8209497163560799e-01 -2.0865597746381209e-01  1.5215865207469648e+00
+   23  4.7751961653513362e+01 -9.6614190202470525e+00 -5.3246818406878642e+00
+   24  1.9549892003142557e+02 -1.1565202031276392e+03 -6.0710783661211360e+02
+   25  4.4269874711416497e+00 -3.2992218538266360e-01  5.5249646592042012e-01
+   26 -5.9394808300145769e+01  2.3498459979633388e+01 -8.7376036002029842e+00
+   27  4.4638009861673993e+01  2.3642358937219718e+01  1.1728724453449056e+01
+...

From 04cc5df27b03bc1fdd25671fde4ee868adc33fc5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 14:52:51 -0400
Subject: [PATCH 104/122] atom type to element mapping is not done correctly.
 for now require exactly one atom type per element

---
 src/USER-MISC/pair_meam_spline.cpp | 19 ++++++++++++++++---
 1 file changed, 16 insertions(+), 3 deletions(-)

diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp
index 2b47b3dea6..cd9b77934f 100644
--- a/src/USER-MISC/pair_meam_spline.cpp
+++ b/src/USER-MISC/pair_meam_spline.cpp
@@ -348,6 +348,7 @@ void PairMEAMSpline::allocate()
   zero_atom_energies = new double[n];
 
   map = new int[n+1];
+  for (int i=0; i <= n; ++i) map[i] = -1;
 }
 
 /* ----------------------------------------------------------------------
@@ -400,7 +401,7 @@ void PairMEAMSpline::coeff(int narg, char **arg)
         if (strcmp(arg[i],elements[j]) == 0)
           break;
       if (j < nelements) map[i-2] = j;
-      else error->all(FLERR,"No matching element in EAM potential file");
+      else error->all(FLERR,"No matching element in meam/spline potential file");
     }
   }
   // clear setflag since coeff() called once with I,J = * *
@@ -419,8 +420,17 @@ void PairMEAMSpline::coeff(int narg, char **arg)
         setflag[i][j] = 1;
         count++;
       }
-
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // check that each element is mapped to exactly one atom type
+
+  for (int i = 0; i < nelements; i++) {
+    count = 0;
+    for (int j = 1; j <= n; j++)
+      if (map[j] == i) count++;
+    if (count != 1)
+      error->all(FLERR,"Pair style meam/spline requires one atom type per element");
+  } 
 }
 
 #define MAXLINE 1024
@@ -480,7 +490,10 @@ void PairMEAMSpline::read_file(const char* filename)
     }
 
     nmultichoose2 = ((nelements+1)*nelements)/2;
-    // allocate!!
+
+    if (nelements != atom->ntypes)
+      error->all(FLERR,"Pair style meam/spline requires one atom type per element");
+
     allocate();
 
     // Parse spline functions.

From 51decfcf85171564cee8eb8fc82695cb74ce5e6e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 14:53:11 -0400
Subject: [PATCH 105/122] add test for pair style meam/spline

---
 .../tests/atomic-pair-meam_spline.yaml        | 91 +++++++++++++++++++
 1 file changed, 91 insertions(+)
 create mode 100644 unittest/force-styles/tests/atomic-pair-meam_spline.yaml

diff --git a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml
new file mode 100644
index 0000000000..26b41e3246
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml
@@ -0,0 +1,91 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 14:45:37 202
+epsilon: 1e-14
+prerequisites: ! |
+  pair meam/spline
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! ""
+input_file: in.metal
+pair_style: meam/spline
+pair_coeff: ! |
+  * * TiO.meam.spline Ti O
+extract: ! ""
+natoms: 32
+init_vdwl: -135.560024161516
+init_coul: 0
+init_stress: ! |-
+  -1.3297046320597394e+02 -1.4273111356143593e+02 -1.2149083711144338e+02 -9.2199335163098581e+00 -2.3179321272432521e+01  3.4312876715331697e+01
+init_forces: ! |2
+    1  3.4650281839376587e+00 -1.2644771512592721e+00 -3.3035806488096231e-01
+    2 -8.7106983749262623e-01  1.6559369415496330e+00  1.4279283599936734e+00
+    3  6.4968880337641011e-01  7.3403077579963343e+00  3.7450814733634328e+00
+    4  1.4616858768455894e+00  1.3753831477415028e+00 -4.5544885009965497e-01
+    5 -2.7161270948140377e+00 -2.9214719226908978e+00  1.1766567721588883e+00
+    6  8.8987544925662199e-01  1.8879668602646510e-01 -8.4111377571068080e-01
+    7 -9.2851904907357286e-02 -4.0708264197394806e-01 -5.9773192695181998e-02
+    8 -3.2860422919896957e+00  2.6283164841324136e+00  8.1220330726198886e-01
+    9 -3.1485217238154646e+00 -1.1468460040414923e+00  1.7697962966490982e-01
+   10  1.8648101382938753e-01 -7.6079006198554691e+00  1.9563194857079282e+01
+   11 -1.2245650218739801e+00  3.0620045364519695e+00 -5.5181811853263616e+00
+   12 -6.0049089903961628e-01  1.2993822449829793e+00 -1.4666861115057899e+00
+   13  4.4940989651779102e+00 -5.2881235834773319e+00  4.6559894205997499e-01
+   14  2.3946545610143097e+00 -1.3847185335836272e+00  5.7383796358225092e-01
+   15  1.7257646903743733e+00  1.8150175084214373e+00  6.2885745503062873e-01
+   16 -7.5866011571607048e+00  2.5808401257592544e+00 -7.1251141015774166e+00
+   17  3.6545681873200764e-01  1.2708121048800661e-01 -6.2415336236179453e-02
+   18  6.8826638408350505e-01 -4.5619334129352254e+00  1.4042681120008038e-01
+   19 -5.6467238712420609e-01  4.3790767245118811e+00 -6.4481637961135585e-01
+   20  2.6207665608363166e+00  1.1303979925950218e+00 -1.0103942799189696e+00
+   21 -1.6344700139676429e+00  3.3688316240969390e-01 -9.8437174072970368e-01
+   22  5.4788020510121671e-01  4.0024302172914537e+00 -2.4109174296898987e+00
+   23  1.4512993152976910e+00  6.4842622002793338e-01  1.1962821455150749e+00
+   24 -1.7719925964344445e+00 -1.8081550475498678e-01 -5.6704197133627754e-01
+   25 -1.0809473397309781e+00  9.4601707030178539e-01 -7.9525626359968538e-01
+   26  1.1677157880701183e+00 -2.9408712056115927e-01  1.2553293244605923e+00
+   27 -7.0715080632567695e-01 -3.1678709714472566e+00 -3.5893923688312368e+00
+   28 -5.7614501134424128e+00 -2.6877275913072274e+00 -5.5784774841216656e-01
+   29  1.2882841167805357e+00 -9.0626311034935658e-01 -2.2204298159199154e+00
+   30  2.0771077210589186e+00 -4.6709171948180614e+00  1.3782704353736193e+00
+   31  1.4867111163388858e+00  2.4196890137058618e+00 -1.3329156106123738e+00
+   32  4.0861876180074033e+00  5.5424831866167956e-01 -2.5681732500505770e+00
+run_vdwl: -136.927175193919
+run_coul: 0
+run_stress: ! |-
+  -1.3790554770531864e+02 -1.4796019532345704e+02 -1.2695822186179616e+02 -9.5340055843860583e+00 -2.3259375412442342e+01  3.8153285115911913e+01
+run_forces: ! |2
+    1  3.5086034357051035e+00 -1.3832098977035816e+00 -2.9787172241828053e-01
+    2 -8.7858901832133629e-01  1.4730792686369756e+00  1.4153652084673130e+00
+    3  6.8100489528455221e-01  7.2977966248387949e+00  3.5755634726044123e+00
+    4  1.4894246482548736e+00  1.4837422363790622e+00 -4.8420669124828430e-01
+    5 -2.7311699606192517e+00 -3.0295874055286465e+00  1.1967774866963374e+00
+    6  9.0433413753708192e-01  1.5868295885240083e-01 -8.5209508637998099e-01
+    7 -2.2159826213221945e-01 -4.5287706057643834e-01 -5.3889815621402271e-02
+    8 -3.2299490267459032e+00  2.7823585498004735e+00  8.0777049450167071e-01
+    9 -3.0584937569863331e+00 -9.6460940939188666e-01  1.6618649317157125e-01
+   10  5.4463521755389577e-01 -9.3292969426617631e+00  2.2564374299897118e+01
+   11 -1.3821675333932457e+00  4.9814974894668262e+00 -6.8153507629670305e+00
+   12 -5.5693958122685128e-02  1.2715998886193272e+00 -2.1630025905480759e+00
+   13  4.5968795792006079e+00 -5.1344654486065462e+00  3.9250553951483103e-01
+   14  2.1392341081356485e+00 -1.1655861959252005e+00  5.4751786756477794e-01
+   15  1.7341412670432161e+00  1.8141556098674534e+00  7.0431414285193017e-01
+   16 -8.3661133989893806e+00  2.3420276938987352e+00 -7.6016111470017300e+00
+   17  3.6529145482632686e-01  1.6607714094667467e-01 -1.6987229721114327e-01
+   18  7.1136628052133144e-01 -4.3734709654417045e+00 -3.2252028703549707e-02
+   19 -5.9370792180259202e-01  4.1384504925870580e+00 -5.7998200472271533e-01
+   20  2.6139308615581283e+00  1.0405203043498585e+00 -9.3957785224592849e-01
+   21 -1.5592763831709282e+00  3.5863015093644302e-01 -1.0006375436715582e+00
+   22  5.6184017734039782e-01  4.0653913071954220e+00 -2.3860701609019110e+00
+   23  1.4501358996036311e+00  6.0018801823265544e-01  1.2822873275571993e+00
+   24 -1.7390705727825817e+00 -1.3002893598605003e-01 -5.4124617185211998e-01
+   25 -1.1116754512747864e+00  9.3582649044762345e-01 -9.5815952070152677e-01
+   26  1.1835123448107867e+00 -2.9187864345943404e-01  1.5069565888166874e+00
+   27 -6.7062583941809095e-01 -3.2630956893194272e+00 -3.7144673843698044e+00
+   28 -5.5537435362925693e+00 -2.5716494416180469e+00 -4.4918650660397241e-01
+   29  1.4097795894076732e+00 -9.4764440427736352e-01 -2.3971019891811221e+00
+   30  1.9017154117916961e+00 -4.6838293532123672e+00  1.1080544795378526e+00
+   31  1.5146769796445219e+00  2.2924358188600724e+00 -1.4564208222136106e+00
+   32  3.8413683318324394e+00  5.1876974979260093e-01 -2.3746713026179731e+00
+...

From 8e0dccee2c8695509f759e8fd02f0b05933ba1d3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 16:08:28 -0400
Subject: [PATCH 106/122] add test for pair style meam/sw/spline

---
 .../tests/atomic-pair-meam_sw_spline.yaml     | 165 ++++++++++++++++++
 unittest/force-styles/tests/in.empty          |  10 ++
 2 files changed, 175 insertions(+)
 create mode 100644 unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
 create mode 100644 unittest/force-styles/tests/in.empty

diff --git a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
new file mode 100644
index 0000000000..255a424c9e
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
@@ -0,0 +1,165 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 16:07:01 202
+epsilon: 1e-14
+prerequisites: ! |
+  pair meam/sw/spline
+pre_commands: ! |
+  echo screen
+  variable newton_pair delete
+  variable newton_pair index on
+  atom_modify     map array
+  units           metal
+  lattice         diamond 5.43
+  region          box block 0 2 0 2 0 2
+  create_box      1 box
+  create_atoms    1 box
+  displace_atoms  all random 0.1 0.1 0.1 623426
+  mass            1 29.0
+  velocity all create 100 4534624 loop geom
+post_commands: ! ""
+input_file: in.empty
+pair_style: meam/sw/spline
+pair_coeff: ! |
+  * * Si.b.meam.sw.spline Si
+extract: ! ""
+natoms: 64
+init_vdwl: -110.468577308835
+init_coul: 0
+init_stress: ! |2-
+   2.0342092779841650e+02  2.9353890615210491e+02  1.9138584169384231e+02 -1.3797329301045073e+02  6.0306018863011829e+01  1.2377595362950453e+02
+init_forces: ! |2
+    1 -1.3233766738474692e+01 -1.2736008818268305e+01 -8.4807945144710555e+00
+    2  4.9498134298370466e-01 -4.8711972803905459e+00  1.9841873228328510e+00
+    3 -2.2604016428394664e+00 -2.3773175770601909e+00 -4.7907075017529648e+00
+    4  1.3198738000680255e+01 -1.3577671743256937e+01  1.6136271940741899e+01
+    5  1.3902528433647081e+01  1.1756623545348988e+01  1.8280754013108911e+01
+    6  6.8901540190015753e+00  5.2819576857359163e-01 -7.8675982110956089e-01
+    7  4.3967551798115430e+01 -4.9117468284031069e+01 -4.6363366102651781e+01
+    8 -3.1836191663317337e-01  3.0883879768115423e+00 -5.1097052576388817e+00
+    9 -2.7908068855958064e+00  7.7050982801788672e+00  3.2330955564482178e+00
+   10 -5.7249949603241612e+00 -2.2680807026413912e+00 -1.2451606782165879e-01
+   11 -1.9879293598329475e+00 -5.8832854828991987e-01  2.0392314122323150e+00
+   12  7.0064742872897612e-01  1.5300407641809619e+00  1.9000606332983492e+00
+   13  2.8830277529522497e+00 -5.0376828573060344e+00 -4.5641123318483308e+00
+   14 -3.5641086637719632e-01  3.3316973827322767e+00  1.5520247413460666e+00
+   15  3.0195673029305787e+00 -1.1370113697966344e+00  1.9231351239885948e+00
+   16 -6.7288387376476857e+00  5.3263608478791351e+00 -5.2764472456917471e+00
+   17  7.4834137661319025e+00 -7.7902264484075019e+00  8.6946252726062188e+00
+   18 -4.1755975129522884e+00 -2.5699430657626188e+00 -4.2977836975529948e+00
+   19  3.4108501677115384e+00 -5.0213644929496608e+00  8.4390529912948757e+00
+   20 -1.0033945038903749e+01 -3.3507901111231821e+00 -4.6727488289742460e+00
+   21 -6.2068540652920579e+00  3.4071004287861375e+00 -4.8503524549897090e+00
+   22  3.7044509064649720e+00  3.2034743805306962e+00 -7.0182724459224566e-01
+   23 -2.5146112597771859e+00 -4.3317040448192579e+00 -7.5642656175920084e+00
+   24  4.5635360363434234e+00  3.7023566850766709e+00  1.0812746608801380e+01
+   25 -2.0835780726789699e-01 -4.2486174698035821e+00 -6.3897079308047167e-02
+   26 -1.0306970316379593e+00  1.8427304456474338e+00 -6.4139589311691783e+00
+   27 -1.1354569624638295e+00 -5.5273698842261254e+00 -2.3879597418825951e-01
+   28  8.1362602673385371e+00 -2.0456822074343437e+00  1.7204148428462642e+00
+   29 -2.2247398315739852e+00 -7.3248457690196389e-02  1.8441359740570151e+00
+   30 -1.2789440378883537e+01  2.4830270828827270e+01 -2.1324012707920357e+01
+   31  1.0993950780682002e+01 -4.5313116880177020e+00 -4.7804805413834908e+00
+   32  1.0405553416694007e+00 -1.4936536344769231e+00 -3.5285730009134086e+00
+   33  5.4882081643447567e-01  7.8491703768034684e+00 -2.6377232295983504e+00
+   34  5.2588981785394004e+01 -2.1918831265373466e+01  2.1956598057755027e+01
+   35  7.8046474262570298e-01 -2.4881347014019544e+00  6.0375630102203459e+00
+   36 -4.2276865007716971e+01  5.4292350981572241e+01  4.9266989003858072e+01
+   37 -1.1097260777380873e+00 -1.3126379440500497e+00 -6.8247662398165758e+00
+   38 -1.1302711987789383e+01  1.6616699599538180e+01 -1.7028541395741779e+01
+   39 -9.2892522944056155e-01  1.9571409406642393e+00 -3.2188700631890752e+00
+   40  7.5598353472862199e+00 -3.9109458144193141e+01 -9.5038831607955103e+00
+   41 -2.9987592250018720e+00 -6.1730115339276184e+00 -1.1793981243395150e+01
+   42 -1.0360977396201188e+01  6.6892184962390875e+00  7.5363206935697198e+00
+   43 -1.1668025864243502e+01  7.0175372926437785e+00  5.4689942823204074e+00
+   44  6.0934247741301695e+00 -4.1895487094142743e+00  4.5026721419464559e+00
+   45  1.6017089669249820e+01 -2.2402232430874434e+00 -2.7719950140384331e+00
+   46  3.5932060444148934e+00  5.9257448622076971e+00  6.1003594763960436e+00
+   47 -2.6290070974586186e+00  4.7681540193691125e+00 -1.2904578913990603e+00
+   48 -5.5728737956379845e+01  2.5287896488381207e+01 -2.0428163751586954e+01
+   49 -3.2724342987980446e+00  1.7363088781894047e+00  4.8211177632820839e+00
+   50 -2.2022396801693262e+01 -2.7641097475421510e+01 -2.4432235819738597e+01
+   51 -1.0738607486290219e+01  3.8073941000621211e+01  8.1548278739928062e+00
+   52 -2.8582782068459767e+00  4.2124013433380201e+00  9.5650482538226385e+00
+   53  3.5465862163071282e+00 -3.3605789011337004e+00 -6.5797550404237644e+00
+   54  3.1393777827811043e+01  2.9600429284967177e+01  2.0373612442781965e+01
+   55  4.1215698722609977e+00  1.8763276909679188e-03 -2.3728054463263124e+00
+   56 -6.0442642446931147e+00 -2.8689617852051787e+00 -3.0019651755639689e+00
+   57  2.1401151485932792e+00 -1.2229191196896019e+00  4.8698905173700258e+00
+   58 -9.7025892151733117e+00  7.3623122638373237e+00  1.0736672663939244e+01
+   59 -3.8957031419279904e+00 -1.5915332786509047e+00 -4.1982658455255226e+00
+   60  6.6878116992399157e+00 -1.4070238165554530e+01  2.9727739780104184e+01
+   61  1.2492349457611645e+01 -1.3371823784683157e+01 -5.5022361108002711e+00
+   62  3.3475883989333277e+00  1.8378592752954344e+00 -7.1680291906892242e+00
+   63 -7.7783175923354015e+00  3.7799886336365374e+00  1.0295328521877045e+00
+   64  3.7357026805307170e+00 -1.3007690662030017e+01 -6.0208957069512170e+00
+run_vdwl: -111.226309291836
+run_coul: 0
+run_stress: ! |2-
+   2.0268172075658492e+02  2.9202363331200354e+02  1.9043000043817165e+02 -1.3707745415338965e+02  6.0598083239028021e+01  1.2285776451761184e+02
+run_forces: ! |2
+    1 -1.3259971465044423e+01 -1.2785507515610863e+01 -8.5197054623155530e+00
+    2  5.0023309040456532e-01 -4.8629821346591795e+00  1.9764637802294918e+00
+    3 -2.2677377931427651e+00 -2.3823794887731360e+00 -4.7863635818250927e+00
+    4  1.3113686584152981e+01 -1.3489592055692098e+01  1.6008105019735645e+01
+    5  1.3949850627612765e+01  1.1802431751261093e+01  1.8335073239201932e+01
+    6  6.8700059599304835e+00  5.4632722241298493e-01 -7.7579366725791987e-01
+    7  4.3275509857286906e+01 -4.8188171188196151e+01 -4.5485997882690398e+01
+    8 -3.1267253007980922e-01  3.0619466279952148e+00 -5.0916203779899440e+00
+    9 -2.7680038664874678e+00  7.7108153646655655e+00  3.2031965356030496e+00
+   10 -5.7499642075322877e+00 -2.2513095203424780e+00 -1.4961892415499414e-01
+   11 -1.9770455308916988e+00 -6.0859736334867121e-01  2.0310691193888224e+00
+   12  6.9143091304328874e-01  1.5362150617603580e+00  1.9105458106096598e+00
+   13  2.8821268950193271e+00 -5.0412778155023341e+00 -4.5774889161321575e+00
+   14 -3.4026296338944279e-01  3.3455427303911374e+00  1.5416232789862561e+00
+   15  3.0117987911570441e+00 -1.1326582122483435e+00  1.9346917657223297e+00
+   16 -6.7251326136538632e+00  5.3239141745364069e+00 -5.2704562317352375e+00
+   17  7.4914508411345295e+00 -7.8091971878857560e+00  8.7060891880171418e+00
+   18 -4.1485302648778859e+00 -2.5358947212814784e+00 -4.2715486201212647e+00
+   19  3.3929001519571935e+00 -5.0018517915393863e+00  8.4079161422171946e+00
+   20 -9.9896694052802051e+00 -3.3300642136542478e+00 -4.6643224057399060e+00
+   21 -6.1850679399687802e+00  3.3655028451983426e+00 -4.8256026788711797e+00
+   22  3.6983129889973867e+00  3.1864466416482267e+00 -7.4235391538159734e-01
+   23 -2.5749936905630229e+00 -4.3029124136071131e+00 -7.5353137097190119e+00
+   24  4.5118562964627431e+00  3.6640294382434444e+00  1.0808620291017327e+01
+   25 -1.9905841234184962e-01 -4.2464962096117116e+00 -5.5938452120617654e-02
+   26 -1.0041302295782324e+00  1.8728515247709714e+00 -6.4399612121672156e+00
+   27 -1.1363432509016962e+00 -5.5049482411900188e+00 -2.4416486932327680e-01
+   28  8.1582966157400474e+00 -2.0697008984401011e+00  1.7453003252016368e+00
+   29 -2.2213122098447089e+00 -8.2219102349693984e-02  1.8569043534000080e+00
+   30 -1.2752816277373864e+01  2.4795468764313537e+01 -2.1239324573748515e+01
+   31  1.0972163329240701e+01 -4.5588375698197927e+00 -4.7869908799780365e+00
+   32  1.0250061984028942e+00 -1.4743612310521961e+00 -3.5284731569219070e+00
+   33  5.4538327077332127e-01  7.8615911602531590e+00 -2.6331024735532056e+00
+   34  5.2364508196019209e+01 -2.1834356779138908e+01  2.1852462470193895e+01
+   35  7.7239745337792087e-01 -2.4828689677368065e+00  6.0353567610222552e+00
+   36 -4.1592314121759863e+01  5.3378122737562812e+01  4.8379946388391694e+01
+   37 -1.1456952560401832e+00 -1.2960690800316954e+00 -6.8000337140193352e+00
+   38 -1.1227602017822559e+01  1.6529641618878070e+01 -1.6889824660716410e+01
+   39 -9.1938958651913938e-01  1.9471112748920445e+00 -3.2198805693822781e+00
+   40  7.4050718754646585e+00 -3.8600411631398224e+01 -9.3537056118342079e+00
+   41 -3.0229312818078165e+00 -6.2342550627164695e+00 -1.1833111961190037e+01
+   42 -1.0336694715877714e+01  6.6354687142043485e+00  7.5168878239381076e+00
+   43 -1.1637868235626810e+01  6.9696891071476665e+00  5.4371037833311089e+00
+   44  6.0904513196304402e+00 -4.1975760185068047e+00  4.5054224621815724e+00
+   45  1.6031315765437839e+01 -2.1394586514120038e+00 -2.7078408723361429e+00
+   46  3.5948043061696824e+00  5.9275217477059945e+00  6.1074785077440854e+00
+   47 -2.6391255276766992e+00  4.7863681670595222e+00 -1.3072321957877850e+00
+   48 -5.5471981663752139e+01  2.5167897402815846e+01 -2.0344143018180695e+01
+   49 -3.2526098388448768e+00  1.7194455454367283e+00  4.8130045427378230e+00
+   50 -2.1910451325714845e+01 -2.7485335190262969e+01 -2.4262559250289886e+01
+   51 -1.0565501586153097e+01  3.7572592869115532e+01  7.9831187165076036e+00
+   52 -2.8044641239131578e+00  4.1696380611953190e+00  9.5523117595610074e+00
+   53  3.5287651358156618e+00 -3.3421579723008881e+00 -6.5746035144914430e+00
+   54  3.1296089184161161e+01  2.9418636142806918e+01  2.0199210426427342e+01
+   55  4.1204287109949345e+00  1.7030760637765846e-02 -2.3522790658213930e+00
+   56 -6.0369235940879911e+00 -2.8871731180420022e+00 -2.9896086478010102e+00
+   57  2.1307462888977895e+00 -1.2434142909255332e+00  4.8929315574044434e+00
+   58 -9.7169870210491620e+00  7.3813253707945155e+00  1.0719388370967391e+01
+   59 -3.8916559500256014e+00 -1.5800121900587745e+00 -4.1928647410442981e+00
+   60  6.6406627240187008e+00 -1.4050265401488096e+01  2.9636127557766176e+01
+   61  1.2482906655377750e+01 -1.3384445091695822e+01 -5.4994898586073724e+00
+   62  3.3195581608350606e+00  1.8799825808485258e+00 -7.1649172910789147e+00
+   63 -7.7828693881668114e+00  3.8094361085430393e+00  1.0129025465982244e+00
+   64  3.7000596982734959e+00 -1.2966233196575327e+01 -5.9930155597749764e+00
+...
diff --git a/unittest/force-styles/tests/in.empty b/unittest/force-styles/tests/in.empty
new file mode 100644
index 0000000000..be70ae4ef3
--- /dev/null
+++ b/unittest/force-styles/tests/in.empty
@@ -0,0 +1,10 @@
+variable  newton_pair     index  on
+variable  newton_bond     index  on
+
+neigh_modify     delay 2 every 2 check no
+timestep         0.0001
+newton           ${newton_pair} ${newton_bond}
+
+if $(is_defined(variable,pair_style)) then "pair_style ${pair_style}"
+if $(is_defined(variable,read_data))  then "read_data  ${data_file}"
+

From 4542a39f21641bf505b6a6e254c85ec17c249aad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 16:29:53 -0400
Subject: [PATCH 107/122] fix indexing bug in pair style edip/omp

---
 src/USER-OMP/pair_edip_omp.cpp | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/USER-OMP/pair_edip_omp.cpp b/src/USER-OMP/pair_edip_omp.cpp
index efba197153..0e59674b0e 100644
--- a/src/USER-OMP/pair_edip_omp.cpp
+++ b/src/USER-OMP/pair_edip_omp.cpp
@@ -331,14 +331,14 @@ void PairEDIPOMP::eval(int iifrom, int iito, ThrData * const thr)
       f_ij[1] = forceMod2B * directorCos_ij_y;
       f_ij[2] = forceMod2B * directorCos_ij_z;
 
-      f[j].x -= f_ij[0];
-      f[j].y -= f_ij[1];
-      f[j].z -= f_ij[2];
-
       f[i].x += f_ij[0];
       f[i].y += f_ij[1];
       f[i].z += f_ij[2];
 
+      f[j].x -= f_ij[0];
+      f[j].y -= f_ij[1];
+      f[j].z -= f_ij[2];
+
       // potential energy
 
       evdwl = (exp2B_ij * potential2B_factor);
@@ -460,13 +460,13 @@ void PairEDIPOMP::eval(int iifrom, int iito, ThrData * const thr)
         f_ij[1] = forceModCoord_ij * dr_ij[1];
         f_ij[2] = forceModCoord_ij * dr_ij[2];
 
-        f[j].x -= f_ij[0];
-        f[j].y -= f_ij[1];
-        f[j].z -= f_ij[2];
+        f[i].x -= f_ij[0];
+        f[i].y -= f_ij[1];
+        f[i].z -= f_ij[2];
 
-        f[i].x += f_ij[0];
-        f[i].y += f_ij[1];
-        f[i].z += f_ij[2];
+        f[j].x += f_ij[0];
+        f[j].y += f_ij[1];
+        f[j].z += f_ij[2];
 
         // potential energy
 

From ec0c3d60a8002c2bc8c6638a7bba0e00d9771f7a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 16:30:12 -0400
Subject: [PATCH 108/122] add test for pair style edip

---
 .../force-styles/tests/atomic-pair-edip.yaml  | 165 ++++++++++++++++++
 1 file changed, 165 insertions(+)
 create mode 100644 unittest/force-styles/tests/atomic-pair-edip.yaml

diff --git a/unittest/force-styles/tests/atomic-pair-edip.yaml b/unittest/force-styles/tests/atomic-pair-edip.yaml
new file mode 100644
index 0000000000..324b06e967
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-edip.yaml
@@ -0,0 +1,165 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 16:11:57 202
+epsilon: 1e-14
+prerequisites: ! |
+  pair edip
+pre_commands: ! |
+  echo screen
+  variable newton_pair delete
+  variable newton_pair index on
+  atom_modify     map array
+  units           metal
+  lattice         diamond 5.43
+  region          box block 0 2 0 2 0 2
+  create_box      1 box
+  create_atoms    1 box
+  displace_atoms  all random 0.1 0.1 0.1 623426
+  mass            1 29.0
+  velocity all create 100 4534624 loop geom
+post_commands: ! ""
+input_file: in.empty
+pair_style: edip
+pair_coeff: ! |
+  * * Si.edip Si
+extract: ! ""
+natoms: 64
+init_vdwl: -182.014209144965
+init_coul: 0
+init_stress: ! |-
+  -4.2173568991101043e+01  1.2184021199203226e+01 -3.1098538904940661e+01 -6.2316960880482128e+01 -1.4775210621376691e+00  6.1691884248437241e+01
+init_forces: ! |2
+    1 -5.0077966099160749e+00 -2.0797486689390769e+00 -8.9522903763699024e-01
+    2 -1.7932230324844562e+00 -2.8998518379301776e+00  2.0098853082080148e+00
+    3  1.5003957761243270e-01 -2.4088676251051542e+00 -4.8840486436984349e+00
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+run_stress: ! |-
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+...

From 0537cc721e0ab20d35ef6dca7c43784c9331071a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 16:32:53 -0400
Subject: [PATCH 109/122] add test for pair style edip/multi

---
 .../tests/manybody-pair_edip_multi.yaml       | 155 ++++++++++++++++++
 1 file changed, 155 insertions(+)
 create mode 100644 unittest/force-styles/tests/manybody-pair_edip_multi.yaml

diff --git a/unittest/force-styles/tests/manybody-pair_edip_multi.yaml b/unittest/force-styles/tests/manybody-pair_edip_multi.yaml
new file mode 100644
index 0000000000..ae1200100b
--- /dev/null
+++ b/unittest/force-styles/tests/manybody-pair_edip_multi.yaml
@@ -0,0 +1,155 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 16:32:26 202
+epsilon: 1e-14
+prerequisites: ! |
+  pair edip/multi
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! ""
+input_file: in.manybody
+pair_style: edip/multi
+pair_coeff: ! |
+  * * SiC.edip C C C C Si Si Si Si
+extract: ! ""
+natoms: 64
+init_vdwl: -163.900683723295
+init_coul: 0
+init_stress: ! |-
+  -5.8957511455858798e+02 -5.9358556599643998e+02 -6.0582715425756260e+02 -7.7461856998816359e-01 -3.5449708810943299e+01  6.0358873009680941e+01
+init_forces: ! |2
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+   44 -1.6117070471574793e+00  3.2957578500740827e+00  1.0513256330207277e+01
+   45 -5.2847889805099602e+00  3.2612062921402085e+00 -3.6739048921305235e+00
+   46 -6.8420666221266941e+00  4.3665689144836026e+00  4.0499715356875909e-01
+   47 -9.4783488052126286e-01 -1.5529866105355297e+00  6.1209777561333309e+00
+   48 -7.1147299789089669e+00 -7.7760373309469042e+00  5.4111012256001194e+00
+   49 -4.5982295951298022e+00  8.4369057354209218e+00 -4.4237926167316886e+00
+   50  3.1932934978530096e+00 -3.9650084384393192e+00  1.9711880074915105e+00
+   51 -9.5128988310577078e+00 -4.1169312308703025e+00 -2.8208407927314023e+00
+   52 -2.9031067143104317e-01  2.3027947072632950e+00  1.3197056358302861e+00
+   53  8.6354030433310958e-01 -9.7478812849784968e-01  8.4161947477492927e+00
+   54 -1.6839359865178911e+00  3.2335760630670598e+00 -7.0357694983289258e+00
+   55  8.9342240483548654e+00  1.5231082081942779e+00  7.9737509193761846e-01
+   56  2.1403498222013728e+00  2.7644610601371502e+00  3.7892370857856728e+00
+   57 -3.1710655297771875e+00  9.0952874515655004e+00  3.2918199860840618e+00
+   58 -1.1413333552881719e+01  8.4034686269423575e-01  2.1398760593888708e+00
+   59  2.6165804986504817e+00  4.1965373041381309e+00 -6.9628700253242997e+00
+   60 -5.3056148062838329e+00  8.9070806252638874e+00 -4.5217170782268026e+00
+   61 -1.9159239591826327e+00 -1.2586655702861405e+01  4.3642342580983762e-02
+   62  4.2423023573252649e+00 -4.2437011984036177e+00  3.6301121042163134e+00
+   63 -1.9168909212115635e+00  1.8588573169033795e-01 -5.3807119221021207e+00
+   64  3.9655634387022887e+00  4.8051691350629415e+00 -8.3823885520783463e+00
+run_vdwl: -177.241652310606
+run_coul: 0
+run_stress: ! |-
+  -5.5866961119628104e+02 -5.6202637175532345e+02 -5.7347040775767402e+02  1.3878175425837171e+01 -1.9305399809564843e+01  5.4211771437966604e+01
+run_forces: ! |2
+    1 -7.8387022703049851e+00 -2.9585167295836121e+00 -4.6754986144049306e+00
+    2  6.0367774056712973e+00 -9.7173514262745577e+00  3.8697017382924015e+00
+    3  1.5751655157247322e+00  1.7423739582558442e+00 -3.3243078127399981e+00
+    4  3.7022861428082381e+00 -2.9291509393999022e+00  7.5380469096162770e+00
+    5  4.1441250392040452e+00  6.0443728854185395e+00  8.2208849141316627e+00
+    6  1.6991958371049005e+00 -8.6496644531516740e+00  2.7114613872997548e+00
+    7 -1.3260420454342148e+00 -1.1021183095268512e+00 -9.0587143427625971e+00
+    8 -5.5725496916995620e-01  1.1622161953938059e+00 -1.8918937564479514e+00
+    9 -9.3547078569587363e+00  2.2842290770944356e+00  3.2286948943570244e+00
+   10 -5.4738752237470836e+00  1.1936591337323426e+00  1.1987889597517634e+00
+   11  1.3567320809931942e+00  6.7213983461535909e+00  3.5630238054663717e+00
+   12  6.7316278552165940e+00 -4.9573761860282897e+00 -3.5637171914978896e+00
+   13 -1.0486681441869692e+00 -5.8232551950590894e+00 -3.8676996612392978e-01
+   14  3.6204595613356876e+00 -9.5681481476542052e-01 -5.4616823079877523e+00
+   15  2.2092898286783234e+00 -2.2729008002360107e-01 -8.2388442502544592e+00
+   16 -3.8633983114379036e+00  5.3191731093778012e+00  5.2632812017355479e-01
+   17  4.6665446754641451e+00  1.4630613521690445e+00  6.4921685288797226e+00
+   18 -6.4815120468127141e+00 -5.4098935027308457e+00 -2.4015644500186233e+00
+   19  3.8026928430504747e+00  9.6059180100111063e-01 -5.7038392844807291e+00
+   20  6.3585113010273027e+00  4.3224814252805355e-01  1.1197151255900688e+00
+   21 -3.9151976708442797e+00 -6.1459550190965331e+00  3.6492478134862139e+00
+   22  7.1431912090569405e+00  4.9409705890816458e+00 -4.3383034124427278e+00
+   23  3.6679360759593953e+00 -8.5256610541702731e+00  1.0719818001986527e+00
+   24  2.2905627711249821e-02  5.7462741242460122e+00  8.3775343345666853e-01
+   25 -5.4142490988930012e+00 -4.3704752376928937e+00 -4.8597978205797521e+00
+   26  3.5478038320485097e+00 -3.4130949506585546e+00 -7.3160228108637071e+00
+   27 -1.5811731993594662e+00 -3.8840101840234360e+00 -2.8967259897753204e+00
+   28 -5.1068293467174239e+00 -2.8991633455536507e+00 -1.2814908941693006e+00
+   29  2.1123438878160199e+00  6.3237023155411736e+00  3.2181118606237495e+00
+   30  7.5931250132459667e+00 -5.0819920641022192e+00  5.3033711857717227e+00
+   31  1.0062489439367361e+01 -2.4402461935218056e-01 -3.1713506822712401e-01
+   32  9.9962697395325790e+00  9.4004322837018250e-01 -1.5606271556583589e+00
+   33 -8.4100285720687999e+00 -3.8502767220494118e+00  2.2240996364252714e+00
+   34 -7.8253849439331358e-01  2.3093529175382224e+00 -1.2182248602601256e+01
+   35 -3.8672669011162024e+00 -5.6452417323964603e+00 -2.6575986753614869e+00
+   36 -1.8730113273474853e+00  1.0020962156419264e+01 -1.0526908027819202e+00
+   37 -1.9651884930333763e+00  3.2467452745523495e-01  9.9077979305551569e+00
+   38  3.7059221755897704e+00  8.6241522136862834e+00 -5.4580369625019607e+00
+   39  3.6639476500828310e+00 -1.7763809324112063e+00  1.0384020265413113e+01
+   40 -7.0571253507825471e+00 -1.7580483161363969e+00 -3.9400169429595748e+00
+   41 -1.3660269831205065e+00 -1.4132042410641552e+00  1.2723832371391305e+01
+   42  9.4144613909205628e+00 -2.0570028400934648e+00 -1.6878995801232151e+00
+   43  7.0943877553064061e-01  7.7396990397174861e+00  2.6981742125402286e-01
+   44 -1.9527522122609797e+00  2.6287450794328033e+00  1.0213707649898682e+01
+   45 -3.7258142566229866e+00  3.4202950016110236e+00 -3.1669835238319974e+00
+   46 -6.1285702214107172e+00  4.6738717324685624e+00  5.3080295239515973e-01
+   47 -1.6410269000510276e+00 -2.5225526655635666e+00  7.0460456394918083e+00
+   48 -5.1895516073479540e+00 -8.7938891636343932e+00  6.9602072549934855e+00
+   49 -4.2253652841209801e+00  7.3190814799653001e+00 -3.9882908537574626e+00
+   50  3.7239296036560732e+00 -2.5030136708230355e+00  2.4794497205784318e+00
+   51 -1.0989165826505907e+01 -5.1741030090317430e+00 -1.0560556311543812e+00
+   52 -2.1226596483520344e+00  7.5068705318867590e-01 -1.1681491771381285e+00
+   53  9.0689073791619157e-01 -1.2417894761169748e+00  8.8948857886902317e+00
+   54 -2.4975897277210977e+00  1.8000986772051912e+00 -7.7316695093497980e+00
+   55  7.8385850589926926e+00  1.9344070667390327e+00  7.5869879147580632e-01
+   56  5.9131419320986796e+00  5.8984793095742516e+00  3.6507383942174538e+00
+   57 -5.4223631083583923e-01  1.0621127278677964e+01  1.0685466782549997e+00
+   58 -1.0497593842930605e+01  7.2807301019478754e-01  2.2078467061761184e+00
+   59  2.5201671085800639e+00  3.2591130927743999e+00 -5.9054362566389100e+00
+   60 -5.0276266206989062e+00  7.7967165409544910e+00 -4.3470166793821141e+00
+   61 -2.5885364100234600e+00 -1.1663466602879799e+01 -9.5624864458484793e-01
+   62  3.6054739410819345e+00 -4.3307936809387879e+00  3.5663088631979334e+00
+   63 -1.7438161212371046e+00 -6.8247353491645679e-02 -5.2170145750595598e+00
+   64  4.1036700103821602e+00  4.9699680818580685e+00 -7.6437949958428302e+00
+...

From e217635e9ab168abc656436d8e7e7adb576b8ebe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 16:51:12 -0400
Subject: [PATCH 110/122] fix bug in reading binary restarts for pair style
 coul/diel

---
 src/USER-MISC/pair_coul_diel.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/USER-MISC/pair_coul_diel.cpp b/src/USER-MISC/pair_coul_diel.cpp
index bdb605f547..e0c675086f 100644
--- a/src/USER-MISC/pair_coul_diel.cpp
+++ b/src/USER-MISC/pair_coul_diel.cpp
@@ -281,6 +281,8 @@ void PairCoulDiel::read_restart(FILE *fp)
   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,NULL,error);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
       if (setflag[i][j]) {
         if (me == 0) {
           utils::sfread(FLERR,&rme[i][j],sizeof(double),1,fp,NULL,error);

From 7d26fbc6e2ce9c9823f94cfe0d72cddd14dd8957 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 16:51:23 -0400
Subject: [PATCH 111/122] add test for pair style coul/diel

---
 .../tests/mol-pair-coul_diel.yaml             | 85 +++++++++++++++++++
 1 file changed, 85 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-coul_diel.yaml

diff --git a/unittest/force-styles/tests/mol-pair-coul_diel.yaml b/unittest/force-styles/tests/mol-pair-coul_diel.yaml
new file mode 100644
index 0000000000..9ca39e21f1
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_diel.yaml
@@ -0,0 +1,85 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 16:48:04 202
+epsilon: 1e-13
+prerequisites: ! |
+  atom full
+  pair coul/diel
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: coul/diel 8.0
+pair_coeff: ! |
+  * * 78. 1.375 0.112
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: -1584.6301811295
+init_stress: ! |-
+  -1.1401563810140906e+03 -7.6376800264344706e+02 -1.7770778584720485e+03 -1.5605607206581135e+02 -2.3548453415221383e+02 -1.0526499057346052e+02
+init_forces: ! |2
+    1  5.4047806971213696e+01  4.6786977877740618e+01 -6.1151021045845951e+01
+    2 -5.2973228244065702e+01 -4.3592910961551105e+01  6.2347945465222693e+01
+    3 -2.9070416996409647e+00 -3.3460163478665907e+00 -7.7105675440790611e-01
+    4  1.5852522688279342e+00 -4.4350464065004974e-01  1.1243153585361074e+00
+    5  3.2613743250691202e-01  5.1425659662667367e-01 -1.6030346459091007e+00
+    6  2.4328644117364877e+02 -2.7865425310997301e+02 -3.1681342067659256e+02
+    7 -1.8520500447952724e+01  9.4994429076330448e+01  4.7392345925402310e+02
+    8 -1.8443125903600964e+02  1.7996499882438863e+02 -8.1495852582813200e+01
+    9 -1.8741854137568641e+01 -2.0183449703560353e+01 -8.2932503538339404e+01
+   10 -2.0303858867964152e+01  2.8112055217742412e+01  1.1791150719569991e+01
+   11 -1.2941459050167337e+00 -3.2057007948175551e+00 -5.2599561002983100e+00
+   12  1.5991986826592864e+01  1.7746453197410737e+01 -1.6408069041679830e+01
+   13 -2.7042493585470986e+01  1.0697155736133272e+01  5.0906119251068993e-01
+   14  9.9243520684430777e+00 -2.0233493652797372e+00  2.5736966275796512e+01
+   15  6.9924859183476940e-01 -2.6827705979786238e+01 -9.5558585559419580e+00
+   16 -1.6291133838348588e+02  1.1331411713651732e+02  4.3370380171337553e+02
+   17  1.6326449497410945e+02 -1.1385355275940483e+02 -4.3314592703720626e+02
+   18 -2.3427300511184213e-01  5.7948053686131431e+01 -2.5861429519013660e+02
+   19  1.3630527559251757e+02  8.7005848851599666e+01  1.6599634822841810e+02
+   20 -1.3607100258740678e+02 -1.4495390253773118e+02  9.2617946961720023e+01
+   21  6.2989894802668815e+01  8.0114608021550396e+01 -2.4229121793482119e+02
+   22  1.1639044439016919e+02  2.7806159763853344e+01  1.8470748125927656e+02
+   23 -1.7938033919283799e+02 -1.0792076778540374e+02  5.7583736675544621e+01
+   24 -5.8282884505473532e+01  2.1472867346283437e+02 -1.3020408674288879e+02
+   25  1.6874042184021738e+02 -2.8007906931929401e+01  1.4219033782987842e+02
+   26 -1.1045753733474479e+02 -1.8672076653090542e+02 -1.1986251086991221e+01
+   27 -2.5517470926972976e+01  2.3923383991893124e+02 -7.9462962191665156e+01
+   28  1.6767931231659799e+02 -7.2921408226350152e+01  1.1368791383676802e+02
+   29 -1.4216184138962501e+02 -1.6631243169258107e+02 -3.4224951645102870e+01
+run_vdwl: 0
+run_coul: -2092.61621052671
+run_stress: ! |-
+  -2.5835542711961170e+02 -4.0830594354577454e+02 -8.0832344995945766e+02  1.6551306630429931e+02 -6.0859844175845382e+01  2.1537987958590304e+02
+run_forces: ! |2
+    1  5.0207261735861927e+01  4.4093840121759534e+01 -5.4843966898253484e+01
+    2 -4.9240956739653328e+01 -4.1348472014801196e+01  5.5832090002875724e+01
+    3 -2.8892070493539128e+00 -2.8293230589520788e+00 -5.5683054464161952e-01
+    4  1.6092163492725446e+00 -4.3232640484940460e-01  1.1715304062750105e+00
+    5  3.2110655492472651e-01  5.0864720336398239e-01 -1.6078702016291260e+00
+    6  2.3252020169366273e+02 -2.1321754275707110e+02  2.7228690450445402e+01
+    7  5.0301322868105167e+00  2.5571822388820774e+01  1.7812213334376412e+02
+    8 -2.0450916247097010e+02  1.8976668464848589e+02 -1.2876074806221098e+02
+    9 -2.2125285294273056e+01 -1.4005381762430083e+01 -7.9778206165934250e+01
+   10 -9.1532664051386838e+00  1.6347005897933350e+01  9.0674827410641790e+00
+   11 -1.5257249690854073e+00 -3.9164663917087243e+00 -6.3481217473734093e+00
+   12  1.2649597033606225e+01  1.3667078715053833e+01 -1.4669183309607776e+01
+   13 -2.3090094450895993e+01  8.7998855993439697e+00  2.8354306696230930e-01
+   14  8.9627215611514579e+00 -1.3782358705138984e+00  2.2845519082416089e+01
+   15  1.1110244249991956e+00 -2.1431648121799217e+01 -8.2160322373480259e+00
+   16 -5.4861609538399563e+01  3.9003052969814945e+01  1.4686184379874288e+02
+   17  5.4984045277480924e+01 -3.9198621162450515e+01 -1.4663187372554722e+02
+   18 -9.7749169667518210e-01  5.7055448637731878e+01 -2.5802459627857917e+02
+   19  6.8992902062645143e+01  2.9955230922360169e+01  1.5034324025620501e+02
+   20 -6.8015410365970098e+01 -8.7010679560092086e+01  1.0768135602237436e+02
+   21  7.4727897615920085e+01  8.2648732368076963e+01 -2.5978639132895773e+02
+   22 -6.6463839603807656e+01 -5.4094367992894824e+01  1.1602527437490761e+02
+   23 -8.2640580121124287e+00 -2.8554364375182132e+01  1.4376111695405010e+02
+   24 -6.2543493971558348e+01  2.3879742647042542e+02 -1.4037567194054481e+02
+   25 -1.1982132618469649e+01 -1.4514958652416922e+02  4.5739839007275478e+01
+   26  7.4525626590027940e+01 -9.3647839946256227e+01  9.4635832933269256e+01
+   27 -4.1919989608558296e+01  2.6320965441100014e+02 -8.6870900359954021e+01
+   28  6.3606406332803829e+00 -1.3867824190866168e+02  3.7007526659684544e+01
+   29  3.5559348975277913e+01 -1.2453141250233848e+02  4.9863373700269470e+01
+...

From 2ffa7430ab49c55eb080b7c45ac3118e1b2eeebb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 16:58:56 -0400
Subject: [PATCH 112/122] fix restart bug in pair style coul/shield

---
 src/USER-MISC/pair_coul_shield.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/USER-MISC/pair_coul_shield.cpp b/src/USER-MISC/pair_coul_shield.cpp
index e6916f0d22..14dad18594 100644
--- a/src/USER-MISC/pair_coul_shield.cpp
+++ b/src/USER-MISC/pair_coul_shield.cpp
@@ -297,6 +297,8 @@ void PairCoulShield::read_restart(FILE *fp)
   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,NULL,error);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
       if (setflag[i][j]) {
         if (me == 0) {
           utils::sfread(FLERR,&sigmae[i][j],sizeof(double),1,fp,NULL,error);

From c5cd10811341207d969d9e5d015ddef0e981f9cc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 16:59:21 -0400
Subject: [PATCH 113/122] add tests for coul/shield, coul/slater/cut and
 coul/slater/long

---
 .../tests/mol-pair-coul_shield.yaml           | 85 ++++++++++++++++++
 .../tests/mol-pair-coul_slater_cut.yaml       | 85 ++++++++++++++++++
 .../tests/mol-pair-coul_slater_long.yaml      | 90 +++++++++++++++++++
 3 files changed, 260 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-coul_shield.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-coul_slater_long.yaml

diff --git a/unittest/force-styles/tests/mol-pair-coul_shield.yaml b/unittest/force-styles/tests/mol-pair-coul_shield.yaml
new file mode 100644
index 0000000000..045036891e
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_shield.yaml
@@ -0,0 +1,85 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 16:53:41 202
+epsilon: 1e-13
+prerequisites: ! |
+  atom full
+  pair coul/shield
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: coul/shield 8.0 1
+pair_coeff: ! |
+  * * 0.7
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: -14.0081911999883
+init_stress: ! |-
+  -6.3676250986156480e-02 -1.4423973854801250e+01 -8.0441338255151145e+00  1.3473766493874642e+01 -7.0731970904225658e+00  1.3195070681009261e+01
+init_forces: ! |2
+    1 -8.2559944628620130e-01 -8.1462375907618045e-01  3.7900313658764371e+00
+    2  2.2338886597630729e+00 -2.4814506557428810e+00 -3.0593786103998348e+00
+    3 -5.8984046642193200e-02 -9.2296894947597102e-02  7.4166128780539672e-02
+    4  6.7955508903024028e-02  3.3870577928616963e-01 -4.0977403343262619e-01
+    5 -1.1674270176168750e-01  4.3633743268800051e-01 -2.6519722367344428e-01
+    6  1.0731076605914509e+00  1.8230027024986120e+00  1.9023098350351257e+00
+    7  3.6197541525068194e-01 -5.1298235255307008e+00 -6.7405407169821918e-01
+    8 -3.4705671324129956e+00 -2.0473449244542297e-01  3.9829281145295603e+00
+    9  2.0641556650268180e+00  2.5296187090586630e+00 -1.8666759877085652e+00
+   10  2.0019863875025659e-01  3.1010018118586485e-01 -6.8197464043269163e-01
+   11 -2.3674738797494208e-01  1.0450064230254095e+00 -9.4967287271942136e-01
+   12  3.0476695788041193e+00 -1.0314263504881578e+00  2.3787401572542866e+00
+   13 -2.3035273200061496e-01 -1.8285506814674921e-01 -4.1245954360215265e-01
+   14 -5.9608498984618041e-01  1.8943926845674355e-01 -5.3449180308658073e-01
+   15  3.0378928962398327e-01  2.7630732272014408e-01 -9.2429880181659307e-01
+   16  1.2427134012324750e+00  8.0684335023523679e-01 -5.7673444800945495e+00
+   17 -4.3926999714498836e+00  1.3497248034536624e+00  7.3571768750089062e-01
+   18  1.4255300959056663e+00  5.4065360763482504e+00  4.5967470161308270e+00
+   19 -1.1957334361198724e+00 -3.6532919404938560e+00 -7.7044782289282954e-01
+   20 -2.1436095751786394e-01 -1.4679087278053509e+00 -1.3257962181994831e+00
+   21 -2.9192928503075977e+00  2.2117819614677932e+00  5.2434612650596097e+00
+   22  6.0863027947022963e-01 -6.7196746317114631e-01 -2.4124415673923219e+00
+   23  1.7138575218476806e+00 -6.6613370057254917e-01 -2.1459963321625111e+00
+   24  1.5154770336102454e+00  1.9615900329752411e-01  8.2673211851499750e-01
+   25 -1.1855411219366205e+00  8.5275805226593948e-03 -1.3157888727178029e+00
+   26 -6.7339961595580722e-01 -5.4040265368450226e-03 -2.1967320796069661e-01
+   27 -1.7916933849673016e+00 -1.3635023055973022e-01 -1.0486225774347930e+00
+   28  5.3948559878015667e-01 -3.6126692887874567e-01  4.3474815055657107e-01
+   29  1.5093654276198996e+00 -2.8556829848826217e-02  8.1850682818626952e-01
+run_vdwl: 0
+run_coul: -13.9222164928582
+run_stress: ! |2-
+   6.3846359230897015e-02 -1.4274980924452828e+01 -8.0511502483361088e+00  1.3442490137305978e+01 -7.0454716825042958e+00  1.3238357010515275e+01
+run_forces: ! |2
+    1 -8.2829616924967731e-01 -8.7942337904713352e-01  3.7705529458425273e+00
+    2  2.2010167661815956e+00 -2.4538648095609710e+00 -3.0701491422442633e+00
+    3 -5.8501780634176610e-02 -9.2796449039489790e-02  7.3651314427949283e-02
+    4  7.0939435158627884e-02  3.4170134764875115e-01 -4.0100734804526722e-01
+    5 -1.1848694561498962e-01  4.3643748543166433e-01 -2.6912456199804630e-01
+    6  1.0558646310126123e+00  1.8158455318547506e+00  1.9033730291307576e+00
+    7  3.6938308628432404e-01 -5.1303581437163457e+00 -6.8075342445347042e-01
+    8 -3.4150724823969991e+00 -1.6322265768547461e-01  4.0091572971784251e+00
+    9  2.0195654762772097e+00  2.4740078593382160e+00 -1.9092646818543559e+00
+   10  1.9293240601530245e-01  3.0644759045730052e-01 -6.8479206774054990e-01
+   11 -2.4664935181959252e-01  1.0549389089793042e+00 -9.3935917140296088e-01
+   12  3.0571124960610421e+00 -9.9848013048389384e-01  2.4027525900422693e+00
+   13 -2.3839174149267300e-01 -1.8625574280518084e-01 -4.2128850686948194e-01
+   14 -6.0477948993323660e-01  1.8065082904004592e-01 -5.2926999846492739e-01
+   15  3.2551515234071215e-01  2.6164884577386427e-01 -9.4586548193481357e-01
+   16  1.1865508410150032e+00  7.8852237492292432e-01 -5.7709422971950177e+00
+   17 -4.3374358719403103e+00  1.4106507712006804e+00  7.7496345279151146e-01
+   18  1.4439255859326150e+00  5.4867200638127738e+00  4.5874819685837425e+00
+   19 -1.2221301990021287e+00 -3.7201768272437858e+00 -7.7475406142682812e-01
+   20 -1.9676532833551535e-01 -1.4595465580745777e+00 -1.3222262670282532e+00
+   21 -2.9027636847946336e+00  2.1830471725541134e+00  5.2302600133232255e+00
+   22  6.0571570108867667e-01 -6.6579136204655043e-01 -2.4112118948325967e+00
+   23  1.7169639482996479e+00 -6.7928212590558523e-01 -2.1328255146873705e+00
+   24  1.5056990036140117e+00  2.0843711359240055e-01  7.5177296621379930e-01
+   25 -1.1802789475990605e+00  8.2993881817474621e-03 -1.2473788870556333e+00
+   26 -6.6122853734323517e-01 -4.2183162573783016e-03 -1.8291307113178104e-01
+   27 -1.7747453708496228e+00 -1.3552414053590983e-01 -1.0484594788709782e+00
+   28  5.3838083889316657e-01 -3.5585173256538738e-01  4.3023670782481371e-01
+   29  1.4959605328313004e+00 -3.2562907820875224e-02  8.0738357187756948e-01
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml b/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml
new file mode 100644
index 0000000000..20b60528c7
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml
@@ -0,0 +1,85 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 16:56:33 202
+epsilon: 1e-13
+prerequisites: ! |
+  atom full
+  pair coul/slater/cut
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: coul/slater/cut 1.0 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: -98.7571172175919
+init_stress: ! |-
+  -3.9313572784781172e+00 -2.1945725976031827e+01 -3.0990906040599736e+01  6.4439048479767926e+00 -2.3281728573203475e+00  4.0566157434427641e-01
+init_forces: ! |2
+    1  5.3816983540634045e-01 -9.2241603651287363e-01  2.3097876839215945e+00
+    2  1.8476011914411274e+00 -9.1827477901565446e-01 -3.6430488425052281e+00
+    3 -3.7372220846030521e-03 -1.5541167419526221e-02  5.0888168130708865e-02
+    4  1.2731803824474613e-02 -6.4210330148988887e-02 -3.4609982953536289e-01
+    5 -3.7259035224949044e-01  3.7765844489852030e-01 -6.6948623126357909e-02
+    6  7.2394954902194364e-01 -1.8808041058201554e+00 -2.8412112430449299e-01
+    7 -1.1994514515945903e-01  2.0934480453824400e-02  1.3515254177917559e+00
+    8 -1.2287259623337288e+00  2.4096540655935392e+00 -5.7111676160726210e-02
+    9  1.6916468819588815e+00 -3.6229655104817122e+00  3.3401808503427195e+00
+   10 -1.2211427510899800e-01  1.0290721556052576e-01 -1.6394992599755590e-01
+   11 -7.5999511541559794e-01  8.8069583782621119e-01 -3.8555218095251337e-01
+   12  2.7634632488587174e+00 -7.2029235570066441e-01  1.2863879847928135e+00
+   13 -1.6201534926756836e-01 -1.5495341947034899e-01  2.6067989987567070e-02
+   14 -9.7575305581534955e-01  3.4477966344327493e-01 -2.6495838414464551e-01
+   15  1.9792640307969411e-01  1.0755455161574301e-01 -7.4337548581752966e-01
+   16 -1.5352562535060027e-01 -8.3075830760539926e-01 -1.5370834126178967e-01
+   17 -2.8209940565694929e+00  5.4813992498852508e+00 -4.3452051921145962e+00
+   18  8.8170033100701051e-01  4.2030137304469690e+00 -1.4594800628810427e+00
+   19 -1.3115412123033703e+00 -3.1178549698487785e+00  6.3287739731164949e-01
+   20 -1.6026021349584973e-02  7.9505117564650141e-01  5.8950826412840496e-01
+   21  1.0568238612310188e-01 -1.5023348639492962e+00 -1.8950504639671131e+00
+   22 -8.9445446552206886e-01  8.9339992833189230e-01  9.4303588893160883e-01
+   23  3.0660730006029124e-01 -6.7280712136303766e-01  1.4512050955605327e+00
+   24 -6.0470166329667585e-01  2.0575321237555237e+00  2.1426781750511443e+00
+   25 -6.5670675362710274e-01 -1.2053146025155976e+00 -4.1372381340076592e-02
+   26  4.2755636061727337e-01 -1.6860757042043319e+00 -8.5908559035765453e-01
+   27 -1.5715027433925175e+00  2.5327928049415585e+00 -1.3799492560087001e+00
+   28  2.8230911883048382e-01 -2.0611466256162410e+00  6.4791114237918257e-01
+   29  1.9949846086168725e+00 -8.3162337272672793e-01  1.3169633021457043e+00
+run_vdwl: 0
+run_coul: -104.399510080979
+run_stress: ! |-
+  -4.8842845981058369e+00 -2.6018407416320478e+01 -3.1150846552086172e+01  4.5626077097026778e+00 -1.8324811991751708e+00  1.8636834885551101e+00
+run_forces: ! |2
+    1  5.3914903439833339e-01 -9.4350951528037275e-01  2.3111164083632736e+00
+    2  1.5376521892859070e+00 -1.5028793382620949e+00 -3.4207162103735778e+00
+    3 -4.0052833073556948e-03 -1.7096435443836648e-02  5.0937640220841920e-02
+    4  2.3627488457979656e-02 -6.4124969615286964e-02 -3.5097694829529691e-01
+    5 -3.6735254538409956e-01  3.8133198734786572e-01 -7.7973102068831401e-02
+    6  6.9999396149438819e-01 -1.8517911936204885e+00 -2.8007057479331121e-01
+    7 -9.4893409677601070e-02 -1.4548256608734711e-02  1.3133179903441394e+00
+    8 -1.1736864441699209e+00  2.3975205533114909e+00 -2.3920495011324761e-02
+    9  1.6777546768186666e+00 -3.6878013071719415e+00  3.3636636635942021e+00
+   10 -1.2651135886091344e-01  1.0383347852203878e-01 -1.7293291122426283e-01
+   11 -7.6321247579492180e-01  8.9087262011848523e-01 -3.8282397342275915e-01
+   12  2.7727019998891316e+00 -7.1671333594644948e-01  1.3070958764685812e+00
+   13 -1.7082335609974836e-01 -1.5402271292006020e-01  1.7369804469215572e-02
+   14 -9.8155360449750950e-01  3.4953963721902837e-01 -2.5614642585382463e-01
+   15  2.0535975719752672e-01  9.3463373696486857e-02 -7.6418772700390747e-01
+   16 -1.6719500949859575e-01 -8.3584157992901975e-01 -1.9400770842230719e-01
+   17 -2.8256359422564463e+00  5.5683637247000721e+00 -4.3419559187035874e+00
+   18  8.6858343979227481e-01  4.2077366670613694e+00 -1.3341830626791205e+00
+   19 -1.2270479821798683e+00 -3.0863506915488941e+00  6.5978761397334651e-01
+   20 -7.6141017020746493e-02  7.6774471715056514e-01  4.6560353474898253e-01
+   21  1.0927715451724163e-01 -1.6310669049692355e+00 -1.8201225194502328e+00
+   22 -8.3681364429449634e-01  9.8137172944332074e-01  9.2008327944064605e-01
+   23  2.4970151286662690e-01 -6.5379606010600289e-01  1.3916591367782196e+00
+   24 -6.1339899979124346e-01  2.0164995378862804e+00  2.1359080545521776e+00
+   25 -6.1807904666490376e-01 -1.1682821455215742e+00 -7.0247347657730330e-03
+   26  4.1191921126548325e-01 -1.6622498773276331e+00 -8.7414940096721028e-01
+   27 -1.5992681452658024e+00  2.5341208229402961e+00 -1.2990523987481271e+00
+   28  5.6852143109160336e-01 -1.4686010317729494e+00  4.0157396519648914e-01
+   29  1.9813764076890126e+00 -8.3372349335272600e-01  1.2621271436333392e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
new file mode 100644
index 0000000000..b72319c0d0
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
@@ -0,0 +1,90 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 16:57:48 202
+epsilon: 1e-13
+prerequisites: ! |
+  atom full
+  pair coul/slater/long
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: coul/slater/long 1.0 8.0
+pair_coeff: ! |
+  * *
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: 531.695997894818
+init_stress: ! |2-
+   2.5972486027624825e+02  1.6017698793801901e+02  2.4137753464923463e+02  1.1278136362375312e+02  7.5965726957592040e+01  4.3719482306226765e-01
+init_forces: ! |2
+    1 -1.4505459775863072e+01 -1.3044138972612792e+01  2.1164399702389403e+01
+    2  1.7223357637414050e+01  1.1196601670721074e+01 -2.1963333681835362e+01
+    3  1.9690750992824077e-01  8.4027350365370912e-01  3.2676598741321244e-01
+    4 -4.1823205578686712e-01 -4.8034612329946474e-01 -6.2465767147804363e-01
+    5 -8.1067146840659532e-01 -7.0419963313519196e-01  1.0662874339675656e-01
+    6 -1.5369327833513578e+01  1.5524058497083976e+01  2.0805079862911210e+01
+    7  2.5724194203247794e+00 -6.5060840392199450e+00 -2.5818209750744270e+01
+    8  5.4989014023099685e+00 -1.3233615378795388e+01 -1.9749310147567481e+01
+    9  6.7810825735410649e+00  2.9735670644350400e+00  2.9299979326310858e+01
+   10  1.5690354534134865e+00 -3.8317369465722124e+00 -4.6200627486826261e-02
+   11 -3.3949224827476737e-01  6.3351363413160511e-01  4.2844876717729496e-01
+   12  3.5635170964422114e-01 -1.4508136789019890e+00  3.4423369459456787e+00
+   13  3.1047049296276570e+00 -1.3699917700047379e+00 -1.9294387191193760e-01
+   14 -1.8808718796901713e+00  4.5935276633752392e-01 -3.4319894559470154e+00
+   15  5.0373263520628020e-01  3.2293151135885791e+00  1.4501551118828643e-01
+   16  9.3153064058538995e+00 -7.2444035690649828e+00 -2.8031955215690214e+01
+   17 -1.2854116750038774e+01  1.2711581809604329e+01  2.2641980278104416e+01
+   18 -4.3096955761758995e+00 -1.9223912022853014e+01  7.9000623254438963e+01
+   19 -3.6557250488749723e+01 -2.4008797712603496e+01 -4.6906379653253587e+01
+   20  4.0430244682537058e+01  4.3367408075615103e+01 -3.0568173216213165e+01
+   21 -2.2233648415360879e+01 -2.5175462230434459e+01  7.7556799814543822e+01
+   22 -3.2896290497889161e+01 -7.4008238647922955e+00 -5.6779521143055455e+01
+   23  5.4738206511131686e+01  3.2962897136082404e+01 -2.0302232663948129e+01
+   24  1.6836507718223405e+01 -6.8988891903011790e+01  4.0189734824880482e+01
+   25 -4.9788824311046007e+01  1.0298368296372720e+01 -4.2822722831087503e+01
+   26  3.2480024672491567e+01  5.8484108401966807e+01  2.1410689331760921e+00
+   27  1.0631780570743651e+01 -7.5812252190257794e+01  2.6785237094554518e+01
+   28 -5.1807337133621779e+01  2.4969152478376095e+01 -3.5819948334944876e+01
+   29  4.1532654602026298e+01  5.0825271587590592e+01  9.0234792187328665e+00
+run_vdwl: 0
+run_coul: 500.19044642625
+run_stress: ! |2-
+   2.3604989230809835e+02  1.4654098331359799e+02  2.2211060476915455e+02  1.0054182443905275e+02  6.9714225885295079e+01  4.4599344081348935e+00
+run_forces: ! |2
+    1 -1.3308487268524495e+01 -1.2185824531441567e+01  1.9343590241845714e+01
+    2  1.6077413879048358e+01  1.0367868880473193e+01 -2.0165204498083938e+01
+    3  1.9026493615992526e-01  8.5658752539425753e-01  3.3756345064885951e-01
+    4 -3.7921399949191409e-01 -4.6933012122361678e-01 -6.1790314917135880e-01
+    5 -8.0096977790548329e-01 -7.0707189032869788e-01  8.4086173801815892e-02
+    6 -1.5143911890982688e+01  1.5484750773444844e+01  1.9684931769895115e+01
+    7  2.5638285849488858e+00 -6.5422848917158873e+00 -2.4469677895615710e+01
+    8  5.6993157689000009e+00 -1.2393575506122033e+01 -1.7868260999403226e+01
+    9  6.3965150696189319e+00  2.0365071693021672e+00  2.7111223893466306e+01
+   10  1.6169529070496655e+00 -3.8464005946419157e+00 -3.7632042198883643e-02
+   11 -3.3809660610421788e-01  6.3439039336431247e-01  3.9328889092972236e-01
+   12  4.3581726869584925e-01 -1.4895899490254929e+00  3.2779939077188143e+00
+   13  3.0519057026678094e+00 -1.2989630095548408e+00 -1.9717469892332759e-01
+   14 -1.8667540927482460e+00  4.2452933274262333e-01 -3.2856530876346590e+00
+   15  4.4333553696083644e-01  3.2229389318591175e+00  1.6755312321422247e-01
+   16  9.0519454746723031e+00 -7.1950888487291431e+00 -2.7345564181439372e+01
+   17 -1.2645408138273741e+01  1.2763068658327089e+01  2.1923189600715833e+01
+   18 -4.3071215089134407e-01 -1.2434737255099568e+01  6.5968597609965130e+01
+   19 -3.1997661257421015e+01 -2.1741597800196157e+01 -4.0516171734011309e+01
+   20  3.1934955283265566e+01  3.4346976651245875e+01 -2.3748860193691414e+01
+   21 -1.9569089076089188e+01 -2.0202230904343903e+01  6.6599873776969034e+01
+   22 -2.8323683507373818e+01 -6.7981489254824652e+00 -4.8498092192918243e+01
+   23  4.7470589204665430e+01  2.7410741494122153e+01 -1.7587497408200463e+01
+   24  1.6108321976271881e+01 -6.0528861746332566e+01  3.5741155748572666e+01
+   25 -4.4474122172672985e+01  8.9118115293290980e+00 -3.8594057273878882e+01
+   26  2.7847861318215831e+01  5.1391946083629762e+01  2.3184209889531142e+00
+   27  9.8033887832114033e+00 -6.5878073982531987e+01  2.2063009078495845e+01
+   28 -4.4248759927765477e+01  2.1902253188351867e+01 -3.0187170333541843e+01
+   29  3.4834458171891903e+01  4.3957409345183478e+01  8.1044414335204280e+00
+...

From a17633bd20967411598b7c35d11a658a73af0f04 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 18:06:43 -0400
Subject: [PATCH 114/122] use open_potential in pair style coul/streitz

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

diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp
index e79d712f32..2d4e7b4b35 100644
--- a/src/pair_coul_streitz.cpp
+++ b/src/pair_coul_streitz.cpp
@@ -249,7 +249,7 @@ void PairCoulStreitz::read_file(char *file)
 
   FILE *fp;
   if (comm->me == 0) {
-    fp = fopen(file,"r");
+    fp = force->open_potential(file);
     if (fp == NULL)
       error->one(FLERR,fmt::format("Cannot open coul/streitz potential "
                                    "file {}",file));

From e169a5c78531cd32f1ded4db36b929455bb12c00 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 18:06:57 -0400
Subject: [PATCH 115/122] add tests for pair style coul/streitz

---
 .../tests/mol-pair-coul_streitz_long.yaml     | 94 +++++++++++++++++++
 .../tests/mol-pair-coul_streitz_wolf.yaml     | 89 ++++++++++++++++++
 2 files changed, 183 insertions(+)
 create mode 100644 unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml
 create mode 100644 unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml

diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml
new file mode 100644
index 0000000000..f37079d9ad
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml
@@ -0,0 +1,94 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 18:05:39 202
+epsilon: 5e-13
+prerequisites: ! |
+  atom full
+  pair coul/streitz
+pre_commands: ! |
+  variable units index metal
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! |
+  pair_modify mix arithmetic
+  velocity all scale 100.0
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: coul/streitz 8.0 ewald
+pair_coeff: ! |
+  * * AlO.streitz Al O Al O O
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: 19.3337606135276
+init_stress: ! |-
+  -5.3086784863631200e+00 -3.8663863505671787e+00 -7.5409592075109311e+00 -2.4239664884128915e+00 -6.4758709853038077e-01 -6.6613393190360437e-01
+init_forces: ! |2
+    1 -9.9777594842839168e-01 -1.4930141723708712e+00  7.9542540097522674e-01
+    2  1.0919902379220499e+00  1.1046418170658581e+00 -1.1739579972604144e+00
+    3  3.1695099342583921e-01  7.0004671680351072e-01  1.9090123752032032e-01
+    4 -4.6586945562397059e-01  1.0729316045705929e-01 -3.2251653980097111e-01
+    5 -1.8544713456083931e-01 -1.6619354981229170e-01  5.6639619537648878e-01
+    6  1.1528007863466749e-01 -7.8989750900227362e-01 -3.5594897893865993e+00
+    7  6.0974019594230655e-02  5.0283087104092850e-01  3.2652458835156586e+00
+    8  1.9541299539288459e-01 -6.0821271114759190e-01 -1.9654619310624613e+00
+    9  4.7198761108972315e-01  4.4485434613214325e-01  2.3833726189411051e+00
+   10 -3.1336027100986708e-01  8.5593395818470674e-01 -2.3935574899589945e-02
+   11 -1.9845111005404370e-01 -3.0653914542480726e-01 -5.5259735638898644e-01
+   12 -7.0596747683872063e-01 -3.9966849312650937e-01  5.5781409003566895e-01
+   13  4.8332641735610493e-01 -1.2230807240822213e-01 -5.3655904570156121e-02
+   14 -1.8084366020759909e-01  1.0472280538767557e-01 -5.1998541247558028e-01
+   15  6.0323348529143769e-02  5.0786687242987116e-01  9.2305964535309384e-02
+   16 -4.9126560375524397e-01 -1.2055263538562701e-01  3.1796817326111766e+00
+   17  7.8592461141559122e-01 -3.3176540332145155e-01 -2.9835024774905690e+00
+   18  8.4443056271485711e-02  8.4032513723267710e-01 -2.9133528745582327e+00
+   19  9.8930017389619374e-01  4.5562520947384916e-01  1.7495632958723766e+00
+   20 -1.1067495066957029e+00 -1.3082424520151359e+00  1.2551294183367934e+00
+   21  7.5887024981340467e-01  1.0453845257402070e+00 -2.9031988326599207e+00
+   22  7.8274744628402548e-01  3.0089781947993850e-02  1.9563607301865720e+00
+   23 -1.5618236712691760e+00 -1.0540138610191800e+00  9.7066977382740349e-01
+   24 -6.4819771634452239e-01  2.6511588931021941e+00 -1.5699233602286395e+00
+   25  1.4313042881725835e+00 -6.6510949778228079e-01  1.4034529292448705e+00
+   26 -7.8844229331057747e-01 -1.9835183139811976e+00  1.7456450076913010e-01
+   27 -4.0573888388978618e-01  2.9330140718139952e+00 -1.0191959453561319e+00
+   28  1.4599082339749709e+00 -1.1137079999601494e+00  1.1194166285875853e+00
+   29 -1.0388110297844579e+00 -1.8210443500550793e+00 -9.9526404197437260e-02
+run_vdwl: 0
+run_coul: 17.6107797790349
+run_stress: ! |-
+  -5.7306972095366415e+00 -3.8270510700116196e+00 -7.2779289330125732e+00 -2.5362745653990735e+00 -7.8565195626099893e-01 -1.3039738114740602e+00
+run_forces: ! |2
+    1 -9.2469944376363478e-01 -1.4633990604614862e+00  6.1623324473144792e-01
+    2  9.8769980028585203e-01  1.0246168054119145e+00 -9.9555728698479706e-01
+    3  3.2795947395595054e-01  7.3990072299044563e-01  2.0964247130025565e-01
+    4 -4.3816074220748102e-01  9.3677606560656823e-02 -3.1713411018068471e-01
+    5 -1.7952682653513213e-01 -1.6505898170269842e-01  5.4467602013728056e-01
+    6  1.4393079881714252e-01 -8.4360752690500496e-01 -3.6132694843745248e+00
+    7  5.7463149876039572e-02  5.5667854235582193e-01  3.3580529175679255e+00
+    8  2.5755285591544669e-01 -5.4230668534859150e-01 -1.7678224361644457e+00
+    9  4.0439090182406828e-01  3.5935731614353328e-01  2.1420550846668656e+00
+   10 -3.2060541264126202e-01  8.4296326730048421e-01 -4.9149743886351099e-02
+   11 -1.8625599585102814e-01 -2.8622315342513477e-01 -5.1047977683976953e-01
+   12 -6.9917040965471888e-01 -4.0095737678873944e-01  5.2949097463363126e-01
+   13  4.6175524623413344e-01 -1.0368824662732480e-01 -4.9311690547319188e-02
+   14 -1.6996836045964978e-01  9.0738886674394365e-02 -4.8811626882649645e-01
+   15  5.2186719741275256e-02  4.9901704129949681e-01  9.9548046955244912e-02
+   16 -5.7746801629210798e-01 -1.8477427567456291e-02  3.3035800908683361e+00
+   17  8.4578770140175308e-01 -3.9183056934394106e-01 -3.1272609108735243e+00
+   18  1.1534016407507593e-02  7.3129309519506891e-01 -2.7341472962337385e+00
+   19  1.1195851145146967e+00  6.0217647054773749e-01  1.7300303327527813e+00
+   20 -1.1636306814896318e+00 -1.3439631451481258e+00  1.0910159858362631e+00
+   21  7.6793445512724079e-01  8.9579468101024207e-01 -2.8104002419134653e+00
+   22  9.1200586623602120e-01  1.4075388341601403e-01  1.9417689855355895e+00
+   23 -1.6979025524191678e+00 -1.0179017340175387e+00  8.8976666169167618e-01
+   24 -6.8161874955847124e-01  2.5837248403707593e+00 -1.5235371697927560e+00
+   25  1.5229269410706676e+00 -5.6677307068306881e-01  1.4598684598913816e+00
+   26 -8.4661937069642890e-01 -2.0149673927706684e+00  7.0260249515732662e-02
+   27 -4.7328933846867238e-01  2.9391689652428674e+00 -9.1013338727296678e-01
+   28  1.5533967438622545e+00 -1.0953629455445881e+00  1.1065174454831872e+00
+   29 -1.0671938852326637e+00 -1.8453448081850712e+00 -1.9618716767675881e-01
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml
new file mode 100644
index 0000000000..fcb8b91122
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 17:58:41 202
+epsilon: 5e-13
+prerequisites: ! |
+  atom full
+  pair coul/streitz
+pre_commands: ! |
+  variable units index metal
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! |
+  pair_modify mix arithmetic
+  velocity all scale 100.0
+input_file: in.fourmol
+pair_style: coul/streitz 8.0 wolf 0.25
+pair_coeff: ! |
+  * * AlO.streitz Al O Al O O
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 4.52330695008905
+init_stress: ! |-
+  -5.3364203656609357e+00 -3.9274878201804135e+00 -7.6379055532292828e+00 -2.3981973732002277e+00 -6.3571914128820906e-01 -6.3315072609210254e-01
+init_forces: ! |2
+    1 -1.0060536384773506e+00 -1.4923622879547751e+00  8.0504645406276676e-01
+    2  1.0964276670000714e+00  1.0988055512190200e+00 -1.1811295576288854e+00
+    3  3.1640159528719336e-01  6.9980709422344867e-01  1.9155462540345794e-01
+    4 -4.6343903646201212e-01  1.0782829423624284e-01 -3.2495594621649648e-01
+    5 -1.8323250804268254e-01 -1.6437683847224077e-01  5.6500149817509870e-01
+    6  1.2568350269861950e-01 -7.8023299542002111e-01 -3.5823950476984003e+00
+    7  5.3814302266083344e-02  4.9438544061298023e-01  3.2795455498172492e+00
+    8  1.9283217942188260e-01 -6.2236449257742676e-01 -1.9507265130580471e+00
+    9  4.7638808646835124e-01  4.5207942982993604e-01  2.3820977010933162e+00
+   10 -3.1412318083119672e-01  8.5809304385201080e-01 -2.5376875735123653e-02
+   11 -1.9990382758512321e-01 -3.0347474896634358e-01 -5.5504918380940160e-01
+   12 -6.9859973381877671e-01 -4.0939894852494124e-01  5.6378014224830775e-01
+   13  4.8157109970609618e-01 -1.1996297644872864e-01 -5.4739025166845805e-02
+   14 -1.8394210751224815e-01  1.0783420427876164e-01 -5.2115847357073308e-01
+   15  5.8145964732952790e-02  5.1014385139713891e-01  9.0295707631189950e-02
+   16 -4.9344253511350489e-01 -1.1494897712828933e-01  3.1865085274110561e+00
+   17  7.8484933934286893e-01 -3.3726120666220699e-01 -3.0000263143783648e+00
+   18  9.2831124785555413e-02  8.7120709422494558e-01 -2.9402922851195603e+00
+   19  9.8636840939613024e-01  4.3972933346249987e-01  1.7669571633812318e+00
+   20 -1.1103240223565314e+00 -1.3209544830517879e+00  1.2702709194545001e+00
+   21  7.5932754491369248e-01  1.0658208378328347e+00 -2.9236537848243658e+00
+   22  7.8154029533369807e-01  2.2871144206015472e-02  1.9682692375424522e+00
+   23 -1.5637173646996134e+00 -1.0634773591503528e+00  9.8188534689773510e-01
+   24 -6.5189352696799518e-01  2.6885476310343552e+00 -1.5861780626035069e+00
+   25  1.4349638991251390e+00 -6.8130168909348232e-01  1.4112839416560021e+00
+   26 -7.8872845470690123e-01 -2.0040610565732471e+00  1.8202458809738267e-01
+   27 -4.1786503573524936e-01  2.9727019311628835e+00 -1.0372089575038479e+00
+   28  1.4672946614091067e+00 -1.1339632350120408e+00  1.1290303061925724e+00
+   29 -1.0331746995782534e+00 -1.8417135865371881e+00 -9.0661681750742795e-02
+run_vdwl: 0
+run_coul: 2.78075250188602
+run_stress: ! |-
+  -5.7589740747404425e+00 -3.8737473874024548e+00 -7.3573126149975385e+00 -2.5143257039647411e+00 -7.7561600251146512e-01 -1.2842633088937629e+00
+run_forces: ! |2
+    1 -9.3128585103467421e-01 -1.4616893717996533e+00  6.2506771777797521e-01
+    2  9.9071843787358538e-01  1.0179453831421861e+00 -1.0018467536007236e+00
+    3  3.2738862523605139e-01  7.3961485179912378e-01  2.1031861326785153e-01
+    4 -4.3570490323349020e-01  9.4014176356369397e-02 -3.1939631015404735e-01
+    5 -1.7749610624243761e-01 -1.6340042458227050e-01  5.4321830282534356e-01
+    6  1.5298263043785579e-01 -8.3596553476744107e-01 -3.6363585347816545e+00
+    7  5.0981026787524579e-02  5.4981977020740402e-01  3.3723449387033395e+00
+    8  2.5638650322834017e-01 -5.5576305085263611e-01 -1.7524972652803890e+00
+    9  4.0778863226841844e-01  3.6609515100176848e-01  2.1400447288877578e+00
+   10 -3.2159814476754445e-01  8.4502007492935960e-01 -5.0562869608917954e-02
+   11 -1.8790431507333358e-01 -2.8300006615889345e-01 -5.1285840704641150e-01
+   12 -6.9142308356287230e-01 -4.1008262499004605e-01  5.3572171975141014e-01
+   13  4.6001850371065678e-01 -1.0141349891338225e-01 -5.0547820730950384e-02
+   14 -1.7312661472286200e-01  9.3686247295773600e-02 -4.8916660652219174e-01
+   15  4.9914154233852218e-02  5.0091152023434993e-01  9.7339949880540566e-02
+   16 -5.8125997969989962e-01 -1.2279912187758157e-02  3.3102125078790734e+00
+   17  8.4626952031853975e-01 -3.9709096494138280e-01 -3.1424785110825222e+00
+   18  2.1864863169689927e-02  7.6236371184048335e-01 -2.7557044957753711e+00
+   19  1.1165309584966197e+00  5.8715426575082763e-01  1.7442176730237862e+00
+   20 -1.1689321882211814e+00 -1.3575484708613954e+00  1.1028226120139750e+00
+   21  7.6809695561300151e-01  9.1119397074810926e-01 -2.8259007666833904e+00
+   22  9.1175488552355965e-01  1.3597417945171963e-01  1.9511945805061304e+00
+   23 -1.7000136380435098e+00 -1.0254084262251817e+00  8.9820251215424329e-01
+   24 -6.8314166457271142e-01  2.6146284166471978e+00 -1.5361984137600566e+00
+   25  1.5256776337067839e+00 -5.7933550776987075e-01  1.4663995955600964e+00
+   26 -8.4805771113863260e-01 -2.0325653194590081e+00  7.5982750507623417e-02
+   27 -4.8492481270327847e-01  2.9736485046479002e+00 -9.2449873137985972e-01
+   28  1.5613821808695787e+00 -1.1130593922337220e+00  1.1148658058223095e+00
+   29 -1.0628864984576303e+00 -1.8634676583099292e+00 -1.8993852215497148e-01
+...

From 9f469623c03ceac5a0831ce7bd88a1e54a177e84 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 18:13:58 -0400
Subject: [PATCH 116/122] add test for lj/smooth/linear and gaus/cut

---
 .../tests/mol-pair-gauss_cut.yaml             |  90 ++++++++++++
 .../tests/mol-pair-lj_smooth_linear.yaml      | 130 +++++++++---------
 2 files changed, 155 insertions(+), 65 deletions(-)
 create mode 100644 unittest/force-styles/tests/mol-pair-gauss_cut.yaml

diff --git a/unittest/force-styles/tests/mol-pair-gauss_cut.yaml b/unittest/force-styles/tests/mol-pair-gauss_cut.yaml
new file mode 100644
index 0000000000..b1f7feebf9
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-gauss_cut.yaml
@@ -0,0 +1,90 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Aug  7 18:12:54 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair gauss/cut
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix geometric
+input_file: in.fourmol
+pair_style: gauss/cut 8.0
+pair_coeff: ! |
+  1 1 0.02  0.176 0.1
+  2 2 0.005 1.1   0.1
+  2 4 0.005 4.4   0.2
+  3 3 0.02  0.107421875 0.1
+  4 4 0.015 0.114464099895942 0.05
+  5 5 0.015 0.114464099895942 0.05
+extract: ! ""
+natoms: 29
+init_vdwl: 0.0295944473865795
+init_coul: 0
+init_stress: ! |2-
+   8.9084078901764965e-02  1.4344526020208431e-01 -4.5675567211783404e-02  3.0304038957304099e-02 -3.9550748441137241e-02 -3.6653682970828876e-02
+init_forces: ! |2
+    1 -2.0201134004572881e-11 -1.6623973955383726e-11  2.3776159085297324e-11
+    2  1.1484900066771051e-08 -3.7924360565686717e-07 -2.1546872745305619e-07
+    3  7.1860560269583808e-11  4.3102284353703728e-11 -1.5144152510258755e-10
+    4 -2.4269801634510237e-02 -9.9687785985950426e-03  1.4809996057392185e-02
+    5 -3.9535560252925324e-03  3.8406372986636785e-03 -9.4320824958217867e-04
+    6 -3.7892713354566821e-29  3.0965398444333150e-29 -2.6468988509545022e-29
+    7 -9.4853225233783537e-03 -2.3507295415190622e-02  1.0038374763464461e-02
+    8 -3.1949322822467925e-11 -3.4411380870688047e-11 -1.4138682517158209e-10
+    9 -1.0646503805708700e-04 -4.5783294601145361e-04  5.2969351365385873e-04
+   10  2.2817777351974470e-11  5.6521654246634195e-11  9.2740648475251329e-11
+   11 -9.8605665187526790e-07 -1.4283543040027080e-05  4.6576309968651767e-06
+   12 -8.3888286042661132e-12 -2.0858728719152707e-11  2.5109063623006759e-11
+   13  2.6454633486367916e-03 -1.4785077637813981e-02  6.5447145272781344e-03
+   14 -2.6750607373129715e-03 -1.2123387727673813e-02  2.7284556712140549e-02
+   15 -3.9817516118851150e-05 -1.3803341442181238e-04  1.2385685689269372e-04
+   16  8.1711102632502299e-41 -1.2482145291644458e-40  1.2907061649159798e-40
+   17 -5.6832633488213087e-03  3.2375177034160933e-03 -2.2584977297489369e-02
+   18  1.6593227569591251e-02  2.6423453790159396e-02 -2.3008811581184278e-02
+   19 -4.1878572781089314e-07 -8.3804163016393485e-07  5.1249554193026144e-07
+   20  1.4620391374002478e-02  2.2271894101522464e-02 -8.8953643667342031e-03
+   21 -1.8447338046084899e-19 -1.4313231389644455e-19  2.2831726748863482e-19
+   22 -3.7286093709857396e-07 -1.7137100758777838e-07 -1.5884774513735822e-07
+   23  3.7286093710500930e-07  1.7137100758141329e-07  1.5884774513401892e-07
+   24 -9.7388842023138834e-20 -3.2787686668515904e-19  5.3990384518634694e-20
+   25 -1.1686173555047292e-07 -6.4883278715876793e-08 -6.3501840912634243e-08
+   26  1.1649841329884620e-07  6.6981623855621828e-08  6.4032531932504244e-08
+   27  3.9020791209522708e-19 -3.1697607441541547e-19  3.0469446378497774e-19
+   28 -3.1076733010138523e-06 -1.1895073734336863e-06  2.1100984785083611e-07
+   29  1.2358705891224646e-02  5.2235910555193882e-03 -3.9039969829795730e-03
+run_vdwl: 0.0297607377669548
+run_coul: 0
+run_stress: ! |2-
+   8.4413269615324596e-02  1.4305073323767251e-01 -4.8606904275938563e-02  2.0356362611530763e-02 -3.4982107855006710e-02 -3.5259263224818829e-02
+run_forces: ! |2
+    1 -1.7830664249401495e-11 -1.4969268038495937e-11  2.0250883552085066e-11
+    2  1.4178175920839877e-08 -7.3697962919950125e-07 -4.1244001268726125e-07
+    3  5.6136460067454974e-11  3.9177902044777682e-11 -1.3300901059628180e-10
+    4 -2.4377712542219803e-02 -1.0017984669481575e-02  1.4771463887828649e-02
+    5 -5.1228989224576162e-03  4.9679073335221480e-03 -1.2247342483054577e-03
+    6 -2.0628489457810832e-29  1.7000842073947994e-29 -1.4302373667858642e-29
+    7 -7.7399556138061246e-03 -2.1999585749180296e-02  9.4221675259845671e-03
+    8 -2.7226188721382977e-11 -2.7934731865021723e-11 -1.1906455487070280e-10
+    9 -9.3735314545896758e-05 -4.0792214287657208e-04  4.7167673264872010e-04
+   10  9.3555163663047772e-12  2.3173351316150496e-11  3.7918620449507853e-11
+   11 -1.0040398341613101e-06 -1.4591470943875194e-05  4.7257961212508983e-06
+   12 -7.8882050589939000e-12 -2.6866600596139369e-11  5.2165018680301052e-12
+   13  2.3908436181055556e-03 -1.5319257908136898e-02  6.7499194499905874e-03
+   14 -2.6640107655912597e-03 -1.2039951177220549e-02  2.7533428618008431e-02
+   15 -2.7635661286362588e-05 -9.5181221762579826e-05  8.5483736288557313e-05
+   16  3.5409626294832339e-41 -5.4502479778330161e-41  5.6514646025750365e-41
+   17 -5.8537714360823072e-03  1.4478434130439201e-03 -2.2089421699365612e-02
+   18  1.6248952129955554e-02  2.7081431359609345e-02 -2.3257774508959484e-02
+   19 -2.2665817278921912e-07 -4.8840537098062461e-07  3.2059715992398887e-07
+   20  1.3566057309634724e-02  2.0630773984863602e-02 -8.1307578055212701e-03
+   21 -5.9656611092286106e-19 -4.0526611917347085e-19  5.3947355913806896e-19
+   22 -2.4822589864760596e-07 -1.1170974613554103e-07 -1.0403649969244409e-07
+   23  2.4822589865714970e-07  1.1170974612658140e-07  1.0403649968747813e-07
+   24  2.5396992331576891e-19 -2.4305669471382462e-18  1.1318569604668770e-18
+   25 -2.5106591825534745e-07 -1.4432577907151545e-07 -1.4024173072938962e-07
+   26  2.5042776337133356e-07  1.4805757501912900e-07  1.4119367516876123e-07
+   27  1.0613799709945434e-18 -7.3652122633088193e-19  7.7457795533500760e-19
+   28 -2.7944434474379508e-06 -1.0675724747329571e-06  1.6381843442049784e-07
+   29  1.3677878787179965e-02  5.7688074816616601e-03 -4.3362502235574744e-03
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml b/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml
index abe5f9b709..008a345011 100644
--- a/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml
@@ -1,15 +1,15 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Fri Jul 31 00:34:30 202
+date_generated: Fri Aug  7 18:09:53 202
 epsilon: 5e-14
 prerequisites: ! |
   atom full
-  pair lj/smooth
+  pair lj/smooth/linear
 pre_commands: ! ""
 post_commands: ! |
   pair_modify mix arithmetic
 input_file: in.fourmol
-pair_style: lj/smooth 8.0 10.0
+pair_style: lj/smooth/linear 8.0
 pair_coeff: ! |
   1 1  0.02   2.5
   2 2  0.005  1.0
@@ -19,72 +19,72 @@ pair_coeff: ! |
   5 5  0.015  3.1
 extract: ! ""
 natoms: 29
-init_vdwl: 749.235620806206
+init_vdwl: 7466.11454271316
 init_coul: 0
 init_stress: ! |2-
-   2.1793844379835768e+03  2.1988922741449392e+03  4.6653980846747309e+03 -7.5956502661369655e+02  2.4751855764033625e+01  6.6652015106265185e+02
+   2.1793943517585126e+03  2.1989124976263984e+03  4.6654116437861576e+03 -7.5956709427920396e+02  2.4748878452852320e+01  6.6651954873500767e+02
 init_forces: ! |2
-    1 -2.3333378790343556e+01  2.6994573087559155e+02  3.3272828375786872e+02
-    2  1.5828554511743937e+02  1.3025008486396493e+02 -1.8629682090724560e+02
-    3 -1.3528898599245824e+02 -3.8704318190372862e+02 -1.4568981198404830e+02
-    4 -7.8711077520716843e+00  2.1350503289890881e+00 -5.5954538819467858e+00
-    5 -2.5176733037359735e+00 -4.0521531460179592e+00  1.2152702376465506e+01
-    6 -8.3190665562047570e+02  9.6394165349388823e+02  1.1509101492424434e+03
-    7  5.8203416066164436e+01 -3.3609013622052356e+02 -1.7179626006587682e+03
-    8  1.4451392646293453e+02 -1.0927476052490422e+02  3.9990594285329485e+02
-    9  7.9156945283109010e+01  8.5273009784086483e+01  3.5032175698457496e+02
-   10  5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02
-   11 -2.3530157262824205e+00 -5.9077640101985134e+00 -9.6590723962425908e+00
-   12  1.7527155197359406e+01  1.0633119514682480e+01 -7.9254397903886158e+00
-   13  8.0986409234757879e+00 -3.2098088482427687e+00 -1.4896397620358903e-01
-   14 -3.3852721312308827e+00  6.8636182628521725e-01 -8.7507191225148926e+00
-   15 -2.0454999188607303e-01  8.4846165523012154e+00  3.0131615419840623e+00
-   16  4.6326331471821715e+02 -3.3087730568105320e+02 -1.1893030173273087e+03
-   17 -4.5334322060815100e+02  3.1554297957057543e+02  1.2058423415969289e+03
-   18 -1.8829068902179034e-02 -3.3301733897135796e-02  3.0889146495891126e-02
-   19  3.1925284944966307e-04 -2.3715330554589001e-04  1.7428356735664362e-03
-   20 -9.9572559015300658e-04 -1.0276219625486355e-03  3.6937823641094427e-04
-   21 -7.1566317792176022e+01 -8.1615722646485025e+01  2.2589580380521406e+02
-   22 -1.0808841116768072e+02 -2.6193796618424045e+01 -1.6957912540840840e+02
-   23  1.7964463681018702e+02  1.0782102891816716e+02 -5.6305811112193297e+01
-   24  3.6591344282775346e+01 -2.1181597503451698e+02  1.1218316009481127e+02
-   25 -1.4851496568744088e+02  2.3907130650001214e+01 -1.2485640750225686e+02
-   26  1.1191134278484607e+02  1.8789783997897328e+02  1.2650141917542651e+01
-   27  5.1810556888375629e+01 -2.2705478382763954e+02  9.0849114461863849e+01
-   28 -1.8041315308300508e+02  7.7534078237359694e+01 -1.2206962621857849e+02
-   29  1.2861063646262821e+02  1.4952717884185427e+02  3.1216037219026877e+01
-run_vdwl: 146.140201104582
+    1 -2.3333985222535595e+01  2.6994650713825774e+02  3.3272833453596490e+02
+    2  1.5828553725736916e+02  1.3025010931482996e+02 -1.8629683118976868e+02
+    3 -1.3528935319357760e+02 -3.8704294251328719e+02 -1.4568984362799901e+02
+    4 -7.8711285832412807e+00  2.1350639718532705e+00 -5.5954654154087944e+00
+    5 -2.5176920436123020e+00 -4.0521418755361660e+00  1.2152704087159115e+01
+    6 -8.3190687534112055e+02  9.6394174206294474e+02  1.1509100261388701e+03
+    7  5.8203017031794879e+01 -3.3609004263315541e+02 -1.7179631248293338e+03
+    8  1.4451384041042169e+02 -1.0927486806106276e+02  3.9990590448176658e+02
+    9  7.9156949314377783e+01  8.5273006738381000e+01  3.5032175993846505e+02
+   10  5.3118888286443814e+02 -6.1041013373215333e+02 -1.8355876163135653e+02
+   11 -2.3530103256890760e+00 -5.9077776159075537e+00 -9.6590866164101179e+00
+   12  1.7527523378218294e+01  1.0633013116478059e+01 -7.9255723949970411e+00
+   13  8.0986675297246897e+00 -3.2098119766290498e+00 -1.4897539097361856e-01
+   14 -3.3852566034377887e+00  6.8636133285928003e-01 -8.7507431226270125e+00
+   15 -2.0452709115178982e-01  8.4846236767810357e+00  3.0131501247994907e+00
+   16  4.6326356791098971e+02 -3.3087767633771909e+02 -1.1893028731014904e+03
+   17 -4.5334286913385614e+02  3.1554240542504323e+02  1.2058428820814213e+03
+   18 -1.8612583258873664e-02 -3.2508636668504377e-02  3.0174619082070312e-02
+   19  3.1948019287294523e-04 -2.1621786126327095e-04  1.7141809502584987e-03
+   20 -9.8536716480644433e-04 -1.0046509135297867e-03  3.4652682426527246e-04
+   21 -7.1565569779737316e+01 -8.1616373525138059e+01  2.2589525180044433e+02
+   22 -1.0808839738324339e+02 -2.6193813242119450e+01 -1.6957914388628924e+02
+   23  1.7964465514019079e+02  1.0782101654718690e+02 -5.6305825109357336e+01
+   24  3.6591670857133224e+01 -2.1181526652046674e+02  1.1218407292951997e+02
+   25 -1.4851495602015680e+02  2.3907150871428694e+01 -1.2485638197274650e+02
+   26  1.1191135855990154e+02  1.8789785694229172e+02  1.2650167180495373e+01
+   27  5.1809791369511800e+01 -2.2705548670842322e+02  9.0849693244516942e+01
+   28 -1.8041317714556408e+02  7.7534055022302738e+01 -1.2206961203464421e+02
+   29  1.2861061471308315e+02  1.4952715208640333e+02  3.1216058453122045e+01
+run_vdwl: 1451.32997824325
 run_coul: 0
 run_stress: ! |2-
-   6.2607869255854428e+02  6.7185935716209224e+02  4.8484672980964689e+02 -3.1994875670441837e+02 -2.8454125838604742e+01  1.2292130538864528e+02
+   6.2608837054871594e+02  6.7187938581855144e+02  4.8486033694196726e+02 -3.1995066505043610e+02 -2.8457032344025496e+01  1.2292065232782427e+02
 run_forces: ! |2
-    1  1.2964027666668644e+01  8.0892473836186625e+01  6.0323178333978760e+01
-    2  1.8550227128203201e+01  1.4016237299764452e+01 -2.2757522969597570e+01
-    3 -2.4823735994055684e+02  1.0508780865668027e+02  8.6172401416640668e+01
-    4 -8.6006897788338179e+00  3.1744185838912187e+00 -6.2092171417158557e+00
-    5 -1.7308351659069339e+00 -2.5575770135257994e+00  1.0273461780840321e+01
-    6  1.1683407005002351e+02 -9.8726827964031244e+01 -1.4208743884798838e+02
-    7  3.8041578104045111e+00 -1.0704952899782750e+01 -4.2399882223710534e+01
-    8 -1.9935816442375188e+01  1.9886802580668885e+01  5.5348114205810440e+01
-    9  1.1205804476223435e+01  1.3198927883778676e+01  4.9879830771072960e+01
-   10  6.4812481447547484e+01 -7.6374989318931966e+01 -7.5660087772570876e+01
-   11 -6.2988689994396125e+00 -8.0952570014100260e+00 -1.6391410822211562e+01
-   12  1.4369425065670107e+01  1.2193286965194813e+01 -8.2527851907755192e+00
-   13  7.3377072687712763e+00 -2.7955027860950659e+00 -1.0299063707022700e-01
-   14 -2.7952431432511928e+00  4.3888488369497097e-01 -7.1101002094132086e+00
-   15 -3.9779897756476146e-01  8.1106017384357578e+00  3.0711122406850242e+00
-   16  5.2787469708283275e+01 -6.7733541455041035e+01  1.5088305872904641e+01
-   17 -1.4633172234372394e+01  1.0014125749436921e+01  4.0800214573633710e+01
-   18 -1.8028153526068517e-02 -3.1478003036874300e-02  2.9497503702109903e-02
-   19  2.5608665018438527e-04 -2.4060786218484977e-04  1.6747466032127258e-03
-   20 -8.8119691756921635e-04 -9.1957330234813809e-04  3.6010929876267243e-04
-   21 -9.9361885123522189e+00 -1.2017934732110618e+01  3.8871119112785586e+01
-   22 -1.8317762559806862e+01 -4.4399907151191718e+00 -2.9440612297434306e+01
-   23  2.8242479060889675e+01  1.6470727201178818e+01 -9.4179917526157304e+00
-   24  1.2413241765502574e+01 -3.6423445235111693e+01  2.3794829786222476e+01
-   25 -3.0031404924460354e+01  5.3796420063449064e+00 -2.5778429443332506e+01
-   26  1.7604730358636736e+01  3.1032212583348112e+01  1.9586506054247899e+00
-   27  3.4726778116541972e+00 -3.8995406248953039e+01  1.1703140923859431e+01
-   28 -2.5472483864251586e+01  1.1754686271616464e+01 -1.7174775925733577e+01
-   29  2.2007778188486551e+01  2.7247227314092985e+01  5.4673532507069602e+00
+    1  1.2963405855876360e+01  8.0893182167601040e+01  6.0323200856885379e+01
+    2  1.8550219001901059e+01  1.4016252768086382e+01 -2.2757528510013309e+01
+    3 -2.4823751408330577e+02  1.0508794682789653e+02  8.6172297626974924e+01
+    4 -8.6007183363538218e+00  3.1744348123323252e+00 -6.2092350062706263e+00
+    5 -1.7308528921718875e+00 -2.5575658156580716e+00  1.0273462340393680e+01
+    6  1.1683370608347786e+02 -9.8726612681864083e+01 -1.4208743592586663e+02
+    7  3.8037628613549117e+00 -1.0704864355853315e+01 -4.2400416872541562e+01
+    8 -1.9935895935843018e+01  1.9886682429879365e+01  5.5348045949279246e+01
+    9  1.1205807105575637e+01  1.3198922475875237e+01  4.9879822367692121e+01
+   10  6.4812607837816216e+01 -7.6375193298952965e+01 -7.5660067361874837e+01
+   11 -6.2988646915587649e+00 -8.0952700733263612e+00 -1.6391426488541690e+01
+   12  1.4369771872020793e+01  1.2193178433177252e+01 -8.2529083743765703e+00
+   13  7.3377409923499268e+00 -2.7955083685120261e+00 -1.0300224782769388e-01
+   14 -2.7952279692219490e+00  4.3888447038815859e-01 -7.1101226781043563e+00
+   15 -3.9777679154148493e-01  8.1106042464594488e+00  3.0710989792887191e+00
+   16  5.2787693023584708e+01 -6.7733866109949943e+01  1.5088403159681988e+01
+   17 -1.4632827756747478e+01  1.0013562721308679e+01  4.0800761565499371e+01
+   18 -1.7813525545675762e-02 -3.0690348613229682e-02  2.8788664386281224e-02
+   19  2.5622655159858725e-04 -2.1989232478118571e-04  1.6460925636792155e-03
+   20 -8.7073544339873622e-04 -8.9682982183893764e-04  3.3721102126432485e-04
+   21 -9.9354509595654612e+00 -1.2018605553686941e+01  3.8870580939383316e+01
+   22 -1.8317758497802007e+01 -4.4400043374329234e+00 -2.9440635405981823e+01
+   23  2.8242517085206991e+01  1.6470733435386162e+01 -9.4180106534681354e+00
+   24  1.2413508412532980e+01 -3.6422775520347059e+01  2.3795712776966507e+01
+   25 -3.0031357111430587e+01  5.3796503257095969e+00 -2.5778375588686725e+01
+   26  1.7604771350184603e+01  3.1032271222888891e+01  1.9586733277470683e+00
+   27  3.4719422456324827e+00 -3.8996058569609829e+01  1.1703736447802768e+01
+   28 -2.5472504536515963e+01  1.1754667067298493e+01 -1.7174765723168974e+01
+   29  2.2007723868981163e+01  2.7247158351665757e+01  5.4673625311566338e+00
 ...

From 17b7476217a7407a434274d668cc25f8dcc87cfd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 18:34:10 -0400
Subject: [PATCH 117/122] avoid sqrt computation on cutoffs. make single
 functions consistent with compute

---
 src/USER-MISC/pair_coul_shield.cpp | 49 +++++++++++++++++-------------
 1 file changed, 28 insertions(+), 21 deletions(-)

diff --git a/src/USER-MISC/pair_coul_shield.cpp b/src/USER-MISC/pair_coul_shield.cpp
index 14dad18594..7ff479b2f7 100644
--- a/src/USER-MISC/pair_coul_shield.cpp
+++ b/src/USER-MISC/pair_coul_shield.cpp
@@ -115,8 +115,8 @@ void PairCoulShield::compute(int eflag, int vflag)
 
         // turn on/off taper function
         if (tap_flag) {
-          Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
-          dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
+          Tap = calc_Tap(r,cut[itype][jtype]);
+          dTap = calc_dTap(r,cut[itype][jtype]);
         } else {Tap = 1.0; dTap = 0.0;}
 
         forcecoul = qqrd2e*qtmp*q[j]*r*depsdr;
@@ -340,34 +340,41 @@ void PairCoulShield::read_restart_settings(FILE *fp)
 /* ---------------------------------------------------------------------- */
 
 double PairCoulShield::single(int i, int j, int itype, int jtype,
-                           double rsq, double factor_coul, double /*factor_lj*/,
-                           double &fforce)
+                              double rsq, double factor_coul, double /*factor_lj*/,
+                              double &fforce)
 {
   double r, rarg,Vc,fvc,forcecoul,phishieldec;
   double r3,th,epsr,depsdr,Tap,dTap;
   double *q = atom->q;
   double qqrd2e = force->qqrd2e;
 
-   r = sqrt(rsq);
-   r3 = rsq*r;
-   rarg = 1.0/sigmae[itype][jtype];
-   th = r3 + MathSpecial::cube(rarg);
-   epsr = 1.0/pow(th,0.333333333333333333);
-   depsdr = epsr*epsr;
-   depsdr *= depsdr;
-   Vc = qqrd2e*q[i]*q[j]*epsr;
+  // only computed between different layers as indicated by different molecule ids.
 
-   // turn on/off taper function
-   if (tap_flag) {
-     Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
-     dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
-   } else {Tap = 1.0; dTap = 0.0;}
+  if (atom->molecule[i] == atom->molecule[j]) {
+    fforce = 0.0;
+    return 0.0;
+  }
 
-   forcecoul = qqrd2e*q[i]*q[j]*r*depsdr;
-   fvc = forcecoul*Tap - Vc*dTap/r;
-   fforce = factor_coul*fvc;
+  r = sqrt(rsq);
+  r3 = rsq*r;
+  rarg = 1.0/sigmae[itype][jtype];
+  th = r3 + MathSpecial::cube(rarg);
+  epsr = 1.0/pow(th,0.333333333333333333);
+  depsdr = epsr*epsr;
+  depsdr *= depsdr;
+  Vc = qqrd2e*q[i]*q[j]*epsr;
 
-  if (tap_flag) phishieldec = factor_coul*Vc*Tap;
+  // turn on/off taper function
+  if (tap_flag) {
+    Tap = calc_Tap(r,cut[itype][jtype]);
+    dTap = calc_dTap(r,cut[itype][jtype]);
+  } else {Tap = 1.0; dTap = 0.0;}
+
+  forcecoul = qqrd2e*q[i]*q[j]*r*depsdr;
+  fvc = forcecoul*Tap - Vc*dTap/r;
+  fforce = factor_coul*fvc;
+
+  if (tap_flag) phishieldec = Vc*Tap;
   else phishieldec = Vc - offset[itype][jtype];
   return factor_coul*phishieldec;
 }

From 7aae5ba5d17cfac39f226d75f7814420a334be1f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 18:34:25 -0400
Subject: [PATCH 118/122] set molecule ids for testing interlayer potentials

---
 unittest/force-styles/test_pair_style.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index 949922c209..04da054cfb 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -1163,11 +1163,14 @@ TEST(PairStyle, single)
     }
 
     // create (only) two atoms
+
     command("mass * 1.0");
     command("create_atoms 1 single 0.0 -0.75  0.4 units box");
     command("create_atoms 2 single 1.5  0.25 -0.1 units box");
     command("set atom 1 charge -0.5");
     command("set atom 2 charge  0.5");
+    command("set atom 1 mol 1");
+    command("set atom 2 mol 2");
     command("special_bonds lj/coul 1.0 1.0 1.0");
 
     if (molecular) {

From 54b933164fc7ef8e145d23f8bc376dccb4209594 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Aug 2020 18:34:39 -0400
Subject: [PATCH 119/122] tweak epsilon

---
 unittest/force-styles/tests/mol-pair-coul_shield.yaml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/unittest/force-styles/tests/mol-pair-coul_shield.yaml b/unittest/force-styles/tests/mol-pair-coul_shield.yaml
index 045036891e..bbfa36fd43 100644
--- a/unittest/force-styles/tests/mol-pair-coul_shield.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_shield.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 21 Jul 2020
-date_generated: Fri Aug  7 16:53:41 202
-epsilon: 1e-13
+date_generated: Fri Aug  7 18:26:33 202
+epsilon: 2.5e-13
 prerequisites: ! |
   atom full
   pair coul/shield

From 41904f7946994e7ebeea729883919fc918042297 Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Sat, 8 Aug 2020 09:15:56 -0600
Subject: [PATCH 120/122] Added cautionary comments

---
 src/GRANULAR/fix_wall_gran.cpp                         | 4 +++-
 src/GRANULAR/fix_wall_gran_region.cpp                  | 4 +++-
 src/MISC/fix_gld.cpp                                   | 4 +++-
 src/MISC/fix_ttm.cpp                                   | 4 +++-
 src/MOLECULE/fix_cmap.cpp                              | 4 +++-
 src/PERI/fix_peri_neigh.cpp                            | 2 ++
 src/USER-ATC/fix_atc.cpp                               | 0
 src/USER-MISC/fix_gle.cpp                              | 4 +++-
 src/USER-MISC/fix_pimd.cpp                             | 2 ++
 src/USER-MISC/fix_srp.cpp                              | 7 +++++--
 src/USER-MISC/fix_ti_spring.cpp                        | 3 ++-
 src/USER-MISC/fix_ttm_mod.cpp                          | 2 ++
 src/USER-SDPD/fix_meso_move.cpp                        | 2 ++
 src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp | 2 ++
 src/fix_move.cpp                                       | 2 ++
 src/fix_neigh_history.cpp                              | 2 ++
 src/fix_property_atom.cpp                              | 2 ++
 src/fix_spring_self.cpp                                | 2 ++
 src/fix_store.cpp                                      | 2 ++
 src/fix_store_state.cpp                                | 2 ++
 20 files changed, 47 insertions(+), 9 deletions(-)
 mode change 100644 => 100755 src/GRANULAR/fix_wall_gran.cpp
 mode change 100644 => 100755 src/GRANULAR/fix_wall_gran_region.cpp
 mode change 100644 => 100755 src/MISC/fix_gld.cpp
 mode change 100644 => 100755 src/MISC/fix_ttm.cpp
 mode change 100644 => 100755 src/MOLECULE/fix_cmap.cpp
 mode change 100644 => 100755 src/USER-ATC/fix_atc.cpp
 mode change 100644 => 100755 src/USER-MISC/fix_gle.cpp
 mode change 100644 => 100755 src/USER-MISC/fix_pimd.cpp
 mode change 100644 => 100755 src/USER-MISC/fix_srp.cpp
 mode change 100644 => 100755 src/USER-MISC/fix_ti_spring.cpp
 mode change 100644 => 100755 src/USER-MISC/fix_ttm_mod.cpp
 mode change 100644 => 100755 src/USER-SDPD/fix_meso_move.cpp
 mode change 100644 => 100755 src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
 mode change 100644 => 100755 src/fix_move.cpp
 mode change 100644 => 100755 src/fix_neigh_history.cpp
 mode change 100644 => 100755 src/fix_property_atom.cpp
 mode change 100644 => 100755 src/fix_spring_self.cpp
 mode change 100644 => 100755 src/fix_store.cpp
 mode change 100644 => 100755 src/fix_store_state.cpp

diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
old mode 100644
new mode 100755
index c856b8ff5f..1cf15604b1
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -1541,6 +1541,7 @@ int FixWallGran::pack_restart(int i, double *buf)
   if (!use_history) return 0;
 
   int n = 0;
+  // pack buf[0] this way b/c other fixes unpack it
   buf[n++] = size_history + 1;
   for (int m = 0; m < size_history; m++)
     buf[n++] = history_one[i][m];
@@ -1558,7 +1559,8 @@ void FixWallGran::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-
+  // unpack the Nth first values this way b/c other fixes pack them
+  
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
   m++;
diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp
old mode 100644
new mode 100755
index 7ccd90ebf8..34540100ff
--- a/src/GRANULAR/fix_wall_gran_region.cpp
+++ b/src/GRANULAR/fix_wall_gran_region.cpp
@@ -479,6 +479,7 @@ int FixWallGranRegion::pack_restart(int i, double *buf)
     for (m = 0; m < size_history; m++)
       buf[n++] = history_many[i][iwall][m];
   }
+  // pack buf[0] this way b/c other fixes unpack it
   buf[0] = n;
   return n;
 }
@@ -496,7 +497,8 @@ void FixWallGranRegion::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-
+  // unpack the Nth first values this way b/c other fixes pack them
+  
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
   m++;
diff --git a/src/MISC/fix_gld.cpp b/src/MISC/fix_gld.cpp
old mode 100644
new mode 100755
index 380c038e4a..558242aa99
--- a/src/MISC/fix_gld.cpp
+++ b/src/MISC/fix_gld.cpp
@@ -547,6 +547,7 @@ int FixGLD::unpack_exchange(int nlocal, double *buf)
 int FixGLD::pack_restart(int i, double *buf)
 {
   int m = 0;
+  // pack buf[0] this way b/c other fixes unpack it
   buf[m++] = 3*prony_terms + 1;
   for (int k = 0; k < 3*prony_terms; k=k+3)
   {
@@ -566,7 +567,8 @@ void FixGLD::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to the nth set of extended variables
-
+  // unpack the Nth first values this way b/c other fixes pack them
+  
   int m = 0;
   for (int i = 0; i< nth; i++) m += static_cast<int> (extra[nlocal][m]);
   m++;
diff --git a/src/MISC/fix_ttm.cpp b/src/MISC/fix_ttm.cpp
old mode 100644
new mode 100755
index e79f7616d9..18d725a3a7
--- a/src/MISC/fix_ttm.cpp
+++ b/src/MISC/fix_ttm.cpp
@@ -656,6 +656,7 @@ void FixTTM::restart(char *buf)
 
 int FixTTM::pack_restart(int i, double *buf)
 {
+  // pack buf[0] this way b/c other fixes unpack it
   buf[0] = 4;
   buf[1] = flangevin[i][0];
   buf[2] = flangevin[i][1];
@@ -672,7 +673,8 @@ void FixTTM::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-
+  // unpack the Nth first values this way b/c other fixes pack them
+  
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
   m++;
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
old mode 100644
new mode 100755
index 6fbf82e4cc..83a31d4ad8
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -1291,6 +1291,7 @@ int FixCMAP::pack_restart(int i, double *buf)
     buf[n++] = ubuf(crossterm_atom4[i][m]).d;
     buf[n++] = ubuf(crossterm_atom5[i][m]).d;
   }
+  // pack buf[0] this way b/c other fixes unpack it
   buf[0] = n;
 
   return n;
@@ -1305,7 +1306,8 @@ void FixCMAP::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-
+  // unpack the Nth first values this way b/c other fixes pack them
+  
    int n = 0;
    for (int i = 0; i < nth; i++) n += static_cast<int> (extra[nlocal][n]);
 
diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp
index 70f46dcdc1..022eb0bab6 100644
--- a/src/PERI/fix_peri_neigh.cpp
+++ b/src/PERI/fix_peri_neigh.cpp
@@ -579,6 +579,7 @@ void FixPeriNeigh::restart(char *buf)
 int FixPeriNeigh::pack_restart(int i, double *buf)
 {
   int m = 0;
+  // pack buf[0] this way b/c other fixes unpack it
   if (isVES) buf[m++] = 4*npartner[i] + 4;
   else if (isEPS) buf[m++] = 3*npartner[i] + 5;
   else buf[m++] = 2*npartner[i] + 4;
@@ -608,6 +609,7 @@ void FixPeriNeigh::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/USER-ATC/fix_atc.cpp b/src/USER-ATC/fix_atc.cpp
old mode 100644
new mode 100755
diff --git a/src/USER-MISC/fix_gle.cpp b/src/USER-MISC/fix_gle.cpp
old mode 100644
new mode 100755
index a1cf1ac2e9..b308d4423f
--- a/src/USER-MISC/fix_gle.cpp
+++ b/src/USER-MISC/fix_gle.cpp
@@ -822,6 +822,7 @@ int FixGLE::unpack_exchange(int nlocal, double *buf)
 int FixGLE::pack_restart(int i, double *buf)
 {
   int m = 0;
+  // pack buf[0] this way b/c other fixes unpack it
   buf[m++] = 3*ns + 1;
   for (int k = 0; k < 3*ns; k=k+3)
   {
@@ -841,7 +842,8 @@ void FixGLE::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to the nth set of extended variables
-
+  // unpack the Nth first values this way b/c other fixes pack them
+  
   int m = 0;
   for (int i = 0; i< nth; i++) m += static_cast<int> (extra[nlocal][m]);
   m++;
diff --git a/src/USER-MISC/fix_pimd.cpp b/src/USER-MISC/fix_pimd.cpp
old mode 100644
new mode 100755
index c73f802362..3159fb865f
--- a/src/USER-MISC/fix_pimd.cpp
+++ b/src/USER-MISC/fix_pimd.cpp
@@ -794,6 +794,7 @@ int FixPIMD::pack_restart(int i, double *buf)
 {
   int offset=0;
   int pos = i * 3;
+  // pack buf[0] this way b/c other fixes unpack it
   buf[offset++] = size_peratom_cols+1;
 
   memcpy(buf+offset, nhc_eta[pos],        nhc_size_one_1); offset += nhc_offset_one_1;
@@ -811,6 +812,7 @@ void FixPIMD::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
 
   int m = 0;
   for (int i=0; i<nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp
old mode 100644
new mode 100755
index 2a96555fd7..f870a884f0
--- a/src/USER-MISC/fix_srp.cpp
+++ b/src/USER-MISC/fix_srp.cpp
@@ -555,6 +555,7 @@ void FixSRP::post_run()
 int FixSRP::pack_restart(int i, double *buf)
 {
   int m = 0;
+  // pack buf[0] this way b/c other fixes unpack it
   buf[m++] = 3;
   buf[m++] = array[i][0];
   buf[m++] = array[i][1];
@@ -569,10 +570,12 @@ void FixSRP::unpack_restart(int nlocal, int nth)
 {
   double **extra = atom->extra;
 
-// skip to Nth set of extra values
+  // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
+  
   int m = 0;
   for (int i = 0; i < nth; i++){
-    m += extra[nlocal][m];
+    m += static_cast<int> (extra[nlocal][m]);
   }
 
   m++;
diff --git a/src/USER-MISC/fix_ti_spring.cpp b/src/USER-MISC/fix_ti_spring.cpp
old mode 100644
new mode 100755
index 8481b34a6b..8dc5dc0c6d
--- a/src/USER-MISC/fix_ti_spring.cpp
+++ b/src/USER-MISC/fix_ti_spring.cpp
@@ -315,7 +315,7 @@ int FixTISpring::unpack_exchange(int nlocal, double *buf)
 
 int FixTISpring::pack_restart(int i, double *buf)
 {
-  buf[0] = 4;
+  // pack buf[0] this way b/c other fixes unpack it
   buf[1] = xoriginal[i][0];
   buf[2] = xoriginal[i][1];
   buf[3] = xoriginal[i][2];
@@ -331,6 +331,7 @@ void FixTISpring::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp
old mode 100644
new mode 100755
index cd3fbaa721..4015f76a95
--- a/src/USER-MISC/fix_ttm_mod.cpp
+++ b/src/USER-MISC/fix_ttm_mod.cpp
@@ -980,6 +980,7 @@ void FixTTMMod::restart(char *buf)
 
 int FixTTMMod::pack_restart(int i, double *buf)
 {
+  // pack buf[0] this way b/c other fixes unpack it
   buf[0] = 4;
   buf[1] = flangevin[i][0];
   buf[2] = flangevin[i][1];
@@ -996,6 +997,7 @@ void FixTTMMod::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/USER-SDPD/fix_meso_move.cpp b/src/USER-SDPD/fix_meso_move.cpp
old mode 100644
new mode 100755
index 0406b6f0a3..d72d9667ca
--- a/src/USER-SDPD/fix_meso_move.cpp
+++ b/src/USER-SDPD/fix_meso_move.cpp
@@ -948,6 +948,7 @@ int FixMesoMove::unpack_exchange (int nlocal, double *buf) {
 ------------------------------------------------------------------------- */
 
 int FixMesoMove::pack_restart (int i, double *buf) {
+  // pack buf[0] this way b/c other fixes unpack it
   buf[0] = 4;
   buf[1] = xoriginal[i][0];
   buf[2] = xoriginal[i][1];
@@ -963,6 +964,7 @@ void FixMesoMove::unpack_restart (int nlocal, int nth) {
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
old mode 100644
new mode 100755
index 6aa23fe3b2..83b9e74b37
--- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
+++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
@@ -450,6 +450,7 @@ int FixSMD_TLSPH_ReferenceConfiguration::unpack_exchange(int nlocal, double *buf
 
 int FixSMD_TLSPH_ReferenceConfiguration::pack_restart(int i, double *buf) {
         int m = 0;
+        // pack buf[0] this way b/c other fixes unpack it
         buf[m++] = 4 * npartner[i] + 2;
         buf[m++] = npartner[i];
         for (int n = 0; n < npartner[i]; n++) {
@@ -470,6 +471,7 @@ void FixSMD_TLSPH_ReferenceConfiguration::unpack_restart(int /*nlocal*/, int /*n
 // ipage = NULL if being called from granular pair style init()
 
 // skip to Nth set of extra values
+// unpack the Nth first values this way b/c other fixes pack them
 
 //      double **extra = atom->extra;
 //
diff --git a/src/fix_move.cpp b/src/fix_move.cpp
old mode 100644
new mode 100755
index 770c0fca6b..936fac7481
--- a/src/fix_move.cpp
+++ b/src/fix_move.cpp
@@ -1193,6 +1193,7 @@ int FixMove::pack_restart(int i, double *buf)
     buf[n++] = qoriginal[i][2];
     buf[n++] = qoriginal[i][3];
   }
+  // pack buf[0] this way b/c other fixes unpack it
   buf[0] = n;
   return n;
 }
@@ -1206,6 +1207,7 @@ void FixMove::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp
old mode 100644
new mode 100755
index 9b632b7ff8..90e0ec78f0
--- a/src/fix_neigh_history.cpp
+++ b/src/fix_neigh_history.cpp
@@ -853,6 +853,7 @@ int FixNeighHistory::pack_restart(int i, double *buf)
     memcpy(&buf[m],&valuepartner[i][dnum*n],dnumbytes);
     m += dnum;
   }
+  // pack buf[0] this way b/c other fixes unpack it  
   buf[0] = m;
   return m;
 }
@@ -868,6 +869,7 @@ void FixNeighHistory::unpack_restart(int nlocal, int nth)
   if (ipage_atom == NULL) allocate_pages();
 
   // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
 
   double **extra = atom->extra;
 
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
old mode 100644
new mode 100755
index f1262f88c7..251afc4f28
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -579,6 +579,7 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf)
 
 int FixPropertyAtom::pack_restart(int i, double *buf)
 {
+  // pack buf[0] this way b/c other fixes unpack it
   buf[0] = nvalue+1;
 
   int m = 1;
@@ -602,6 +603,7 @@ void FixPropertyAtom::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp
old mode 100644
new mode 100755
index c94f21b492..ae723d48fe
--- a/src/fix_spring_self.cpp
+++ b/src/fix_spring_self.cpp
@@ -264,6 +264,7 @@ int FixSpringSelf::unpack_exchange(int nlocal, double *buf)
 
 int FixSpringSelf::pack_restart(int i, double *buf)
 {
+  // pack buf[0] this way b/c other fixes unpack it
   buf[0] = 4;
   buf[1] = xoriginal[i][0];
   buf[2] = xoriginal[i][1];
@@ -280,6 +281,7 @@ void FixSpringSelf::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
old mode 100644
new mode 100755
index 80ffee2ded..d98696b2e8
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -280,6 +280,7 @@ int FixStore::pack_restart(int i, double *buf)
     return 1;
   }
 
+  // pack buf[0] this way b/c other fixes unpack it
   buf[0] = nvalues+1;
   if (vecflag) buf[1] = vstore[i];
   else
@@ -299,6 +300,7 @@ void FixStore::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp
old mode 100644
new mode 100755
index 18dfa026d9..17ca72ecae
--- a/src/fix_store_state.cpp
+++ b/src/fix_store_state.cpp
@@ -611,6 +611,7 @@ int FixStoreState::unpack_exchange(int nlocal, double *buf)
 
 int FixStoreState::pack_restart(int i, double *buf)
 {
+  // pack buf[0] this way b/c other fixes unpack it
   buf[0] = nvalues+1;
   for (int m = 0; m < nvalues; m++) buf[m+1] = values[i][m];
   return nvalues+1;
@@ -625,6 +626,7 @@ void FixStoreState::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
+  // unpack the Nth first values this way b/c other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);

From d0720794a68a3510c21a3025d1654ef593d548ad Mon Sep 17 00:00:00 2001
From: jtclemm <jtclemm@sandia.gov>
Date: Sat, 8 Aug 2020 09:21:36 -0600
Subject: [PATCH 121/122] Replaced mistakenly dropped line

---
 src/USER-MISC/fix_ti_spring.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/USER-MISC/fix_ti_spring.cpp b/src/USER-MISC/fix_ti_spring.cpp
index 8dc5dc0c6d..0931f06e15 100755
--- a/src/USER-MISC/fix_ti_spring.cpp
+++ b/src/USER-MISC/fix_ti_spring.cpp
@@ -316,6 +316,7 @@ int FixTISpring::unpack_exchange(int nlocal, double *buf)
 int FixTISpring::pack_restart(int i, double *buf)
 {
   // pack buf[0] this way b/c other fixes unpack it
+  buf[0] = 4;
   buf[1] = xoriginal[i][0];
   buf[2] = xoriginal[i][1];
   buf[3] = xoriginal[i][2];

From e3beec8b958ebaf61b2b1080b6fd31ee770aa6ca Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Aug 2020 11:37:52 -0400
Subject: [PATCH 122/122] revert permission change and replace 'b/c' with
 'because'

---
 src/GRANULAR/fix_wall_gran.cpp                |  4 ++--
 src/GRANULAR/fix_wall_gran_region.cpp         |  4 ++--
 src/MISC/fix_gld.cpp                          |  4 ++--
 src/MISC/fix_ttm.cpp                          |  4 ++--
 src/MOLECULE/fix_cmap.cpp                     |  6 +++---
 src/USER-ATC/fix_atc.cpp                      |  0
 src/USER-MISC/fix_gle.cpp                     |  4 ++--
 src/USER-MISC/fix_pimd.cpp                    |  4 ++--
 src/USER-MISC/fix_srp.cpp                     |  6 +++---
 src/USER-MISC/fix_ti_spring.cpp               |  4 ++--
 src/USER-MISC/fix_ttm_mod.cpp                 |  4 ++--
 src/USER-SDPD/fix_meso_move.cpp               |  4 ++--
 .../fix_smd_tlsph_reference_configuration.cpp |  4 ++--
 src/fix_move.cpp                              |  4 ++--
 src/fix_neigh_history.cpp                     | 20 +++++++++----------
 src/fix_property_atom.cpp                     |  6 +++---
 src/fix_spring_self.cpp                       |  4 ++--
 src/fix_store.cpp                             |  4 ++--
 src/fix_store_state.cpp                       |  4 ++--
 19 files changed, 47 insertions(+), 47 deletions(-)
 mode change 100755 => 100644 src/GRANULAR/fix_wall_gran.cpp
 mode change 100755 => 100644 src/GRANULAR/fix_wall_gran_region.cpp
 mode change 100755 => 100644 src/MISC/fix_gld.cpp
 mode change 100755 => 100644 src/MISC/fix_ttm.cpp
 mode change 100755 => 100644 src/MOLECULE/fix_cmap.cpp
 mode change 100755 => 100644 src/USER-ATC/fix_atc.cpp
 mode change 100755 => 100644 src/USER-MISC/fix_gle.cpp
 mode change 100755 => 100644 src/USER-MISC/fix_pimd.cpp
 mode change 100755 => 100644 src/USER-MISC/fix_srp.cpp
 mode change 100755 => 100644 src/USER-MISC/fix_ti_spring.cpp
 mode change 100755 => 100644 src/USER-MISC/fix_ttm_mod.cpp
 mode change 100755 => 100644 src/USER-SDPD/fix_meso_move.cpp
 mode change 100755 => 100644 src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
 mode change 100755 => 100644 src/fix_move.cpp
 mode change 100755 => 100644 src/fix_neigh_history.cpp
 mode change 100755 => 100644 src/fix_property_atom.cpp
 mode change 100755 => 100644 src/fix_spring_self.cpp
 mode change 100755 => 100644 src/fix_store.cpp
 mode change 100755 => 100644 src/fix_store_state.cpp

diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
old mode 100755
new mode 100644
index 1cf15604b1..80a121c035
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -1541,7 +1541,7 @@ int FixWallGran::pack_restart(int i, double *buf)
   if (!use_history) return 0;
 
   int n = 0;
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[n++] = size_history + 1;
   for (int m = 0; m < size_history; m++)
     buf[n++] = history_one[i][m];
@@ -1559,7 +1559,7 @@ void FixWallGran::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
   
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp
old mode 100755
new mode 100644
index 34540100ff..6953165af6
--- a/src/GRANULAR/fix_wall_gran_region.cpp
+++ b/src/GRANULAR/fix_wall_gran_region.cpp
@@ -479,7 +479,7 @@ int FixWallGranRegion::pack_restart(int i, double *buf)
     for (m = 0; m < size_history; m++)
       buf[n++] = history_many[i][iwall][m];
   }
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[0] = n;
   return n;
 }
@@ -497,7 +497,7 @@ void FixWallGranRegion::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
   
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/MISC/fix_gld.cpp b/src/MISC/fix_gld.cpp
old mode 100755
new mode 100644
index 558242aa99..ab601ae8cb
--- a/src/MISC/fix_gld.cpp
+++ b/src/MISC/fix_gld.cpp
@@ -547,7 +547,7 @@ int FixGLD::unpack_exchange(int nlocal, double *buf)
 int FixGLD::pack_restart(int i, double *buf)
 {
   int m = 0;
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[m++] = 3*prony_terms + 1;
   for (int k = 0; k < 3*prony_terms; k=k+3)
   {
@@ -567,7 +567,7 @@ void FixGLD::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to the nth set of extended variables
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
   
   int m = 0;
   for (int i = 0; i< nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/MISC/fix_ttm.cpp b/src/MISC/fix_ttm.cpp
old mode 100755
new mode 100644
index 18d725a3a7..529914ec34
--- a/src/MISC/fix_ttm.cpp
+++ b/src/MISC/fix_ttm.cpp
@@ -656,7 +656,7 @@ void FixTTM::restart(char *buf)
 
 int FixTTM::pack_restart(int i, double *buf)
 {
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[0] = 4;
   buf[1] = flangevin[i][0];
   buf[2] = flangevin[i][1];
@@ -673,7 +673,7 @@ void FixTTM::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
   
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
old mode 100755
new mode 100644
index 83a31d4ad8..d3b071ebc6
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -1041,7 +1041,7 @@ void FixCMAP::read_data_header(char *line)
     sscanf(line,BIGINT_FORMAT,&ncmap);
   } else error->all(FLERR,"Invalid read data header line for fix cmap");
 
-  // didn't set in constructor b/c this fix could be defined
+  // didn't set in constructor because this fix could be defined
   // before newton command
 
   newton_bond = force->newton_bond;
@@ -1291,7 +1291,7 @@ int FixCMAP::pack_restart(int i, double *buf)
     buf[n++] = ubuf(crossterm_atom4[i][m]).d;
     buf[n++] = ubuf(crossterm_atom5[i][m]).d;
   }
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[0] = n;
 
   return n;
@@ -1306,7 +1306,7 @@ void FixCMAP::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
   
    int n = 0;
    for (int i = 0; i < nth; i++) n += static_cast<int> (extra[nlocal][n]);
diff --git a/src/USER-ATC/fix_atc.cpp b/src/USER-ATC/fix_atc.cpp
old mode 100755
new mode 100644
diff --git a/src/USER-MISC/fix_gle.cpp b/src/USER-MISC/fix_gle.cpp
old mode 100755
new mode 100644
index b308d4423f..8459ddf29b
--- a/src/USER-MISC/fix_gle.cpp
+++ b/src/USER-MISC/fix_gle.cpp
@@ -822,7 +822,7 @@ int FixGLE::unpack_exchange(int nlocal, double *buf)
 int FixGLE::pack_restart(int i, double *buf)
 {
   int m = 0;
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[m++] = 3*ns + 1;
   for (int k = 0; k < 3*ns; k=k+3)
   {
@@ -842,7 +842,7 @@ void FixGLE::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to the nth set of extended variables
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
   
   int m = 0;
   for (int i = 0; i< nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/USER-MISC/fix_pimd.cpp b/src/USER-MISC/fix_pimd.cpp
old mode 100755
new mode 100644
index 3159fb865f..8de31f19b3
--- a/src/USER-MISC/fix_pimd.cpp
+++ b/src/USER-MISC/fix_pimd.cpp
@@ -794,7 +794,7 @@ int FixPIMD::pack_restart(int i, double *buf)
 {
   int offset=0;
   int pos = i * 3;
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[offset++] = size_peratom_cols+1;
 
   memcpy(buf+offset, nhc_eta[pos],        nhc_size_one_1); offset += nhc_offset_one_1;
@@ -812,7 +812,7 @@ void FixPIMD::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
 
   int m = 0;
   for (int i=0; i<nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp
old mode 100755
new mode 100644
index f870a884f0..131fd7d27a
--- a/src/USER-MISC/fix_srp.cpp
+++ b/src/USER-MISC/fix_srp.cpp
@@ -114,7 +114,7 @@ void FixSRP::init()
     error->all(FLERR,"Illegal bond particle type");
 
   // this fix must come before any fix which migrates atoms in its pre_exchange()
-  // b/c this fix's pre_exchange() creates per-atom data structure
+  // because this fix's pre_exchange() creates per-atom data structure
   // that data must be current for atom migration to carry it along
 
   for (int i = 0; i < modify->nfix; i++) {
@@ -555,7 +555,7 @@ void FixSRP::post_run()
 int FixSRP::pack_restart(int i, double *buf)
 {
   int m = 0;
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[m++] = 3;
   buf[m++] = array[i][0];
   buf[m++] = array[i][1];
@@ -571,7 +571,7 @@ void FixSRP::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
   
   int m = 0;
   for (int i = 0; i < nth; i++){
diff --git a/src/USER-MISC/fix_ti_spring.cpp b/src/USER-MISC/fix_ti_spring.cpp
old mode 100755
new mode 100644
index 0931f06e15..1f7c84b746
--- a/src/USER-MISC/fix_ti_spring.cpp
+++ b/src/USER-MISC/fix_ti_spring.cpp
@@ -315,7 +315,7 @@ int FixTISpring::unpack_exchange(int nlocal, double *buf)
 
 int FixTISpring::pack_restart(int i, double *buf)
 {
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[0] = 4;
   buf[1] = xoriginal[i][0];
   buf[2] = xoriginal[i][1];
@@ -332,7 +332,7 @@ void FixTISpring::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp
old mode 100755
new mode 100644
index 4015f76a95..aaeab5989a
--- a/src/USER-MISC/fix_ttm_mod.cpp
+++ b/src/USER-MISC/fix_ttm_mod.cpp
@@ -980,7 +980,7 @@ void FixTTMMod::restart(char *buf)
 
 int FixTTMMod::pack_restart(int i, double *buf)
 {
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[0] = 4;
   buf[1] = flangevin[i][0];
   buf[2] = flangevin[i][1];
@@ -997,7 +997,7 @@ void FixTTMMod::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/USER-SDPD/fix_meso_move.cpp b/src/USER-SDPD/fix_meso_move.cpp
old mode 100755
new mode 100644
index d72d9667ca..6db2aaa478
--- a/src/USER-SDPD/fix_meso_move.cpp
+++ b/src/USER-SDPD/fix_meso_move.cpp
@@ -948,7 +948,7 @@ int FixMesoMove::unpack_exchange (int nlocal, double *buf) {
 ------------------------------------------------------------------------- */
 
 int FixMesoMove::pack_restart (int i, double *buf) {
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[0] = 4;
   buf[1] = xoriginal[i][0];
   buf[2] = xoriginal[i][1];
@@ -964,7 +964,7 @@ void FixMesoMove::unpack_restart (int nlocal, int nth) {
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
old mode 100755
new mode 100644
index 83b9e74b37..4ade21a6fd
--- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
+++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
@@ -450,7 +450,7 @@ int FixSMD_TLSPH_ReferenceConfiguration::unpack_exchange(int nlocal, double *buf
 
 int FixSMD_TLSPH_ReferenceConfiguration::pack_restart(int i, double *buf) {
         int m = 0;
-        // pack buf[0] this way b/c other fixes unpack it
+        // pack buf[0] this way because other fixes unpack it
         buf[m++] = 4 * npartner[i] + 2;
         buf[m++] = npartner[i];
         for (int n = 0; n < npartner[i]; n++) {
@@ -471,7 +471,7 @@ void FixSMD_TLSPH_ReferenceConfiguration::unpack_restart(int /*nlocal*/, int /*n
 // ipage = NULL if being called from granular pair style init()
 
 // skip to Nth set of extra values
-// unpack the Nth first values this way b/c other fixes pack them
+// unpack the Nth first values this way because other fixes pack them
 
 //      double **extra = atom->extra;
 //
diff --git a/src/fix_move.cpp b/src/fix_move.cpp
old mode 100755
new mode 100644
index 936fac7481..8c58146c52
--- a/src/fix_move.cpp
+++ b/src/fix_move.cpp
@@ -1193,7 +1193,7 @@ int FixMove::pack_restart(int i, double *buf)
     buf[n++] = qoriginal[i][2];
     buf[n++] = qoriginal[i][3];
   }
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[0] = n;
   return n;
 }
@@ -1207,7 +1207,7 @@ void FixMove::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp
old mode 100755
new mode 100644
index 90e0ec78f0..933bcdc265
--- a/src/fix_neigh_history.cpp
+++ b/src/fix_neigh_history.cpp
@@ -149,7 +149,7 @@ void FixNeighHistory::init()
     error->all(FLERR,"Neighbor history requires atoms have IDs");
 
   // this fix must come before any fix which migrates atoms in its pre_exchange()
-  // b/c this fix's pre_exchange() creates per-atom data structure
+  // because this fix's pre_exchange() creates per-atom data structure
   // that data must be current for atom migration to carry it along
 
   for (int i = 0; i < modify->nfix; i++) {
@@ -215,7 +215,7 @@ void FixNeighHistory::setup_post_neighbor()
    called during run before atom exchanges, including for restart files
    called at end of run via post_run()
    do not call during setup of run (setup_pre_exchange)
-     b/c there is no guarantee of a current NDS (even on continued run)
+     because there is no guarantee of a current NDS (even on continued run)
    if run command does a 2nd run with pre = no, then no neigh list
      will be built, but old neigh list will still have the info
    onesided and newton on and newton off versions
@@ -242,7 +242,7 @@ void FixNeighHistory::pre_exchange_onesided()
   double *allvalues,*onevalues;
 
   // NOTE: all operations until very end are with nlocal_neigh <= current nlocal
-  // b/c previous neigh list was built with nlocal_neigh
+  // because previous neigh list was built with nlocal_neigh
   // nlocal can be larger if other fixes added atoms at this pre_exchange()
 
   // clear two paged data structures
@@ -335,7 +335,7 @@ void FixNeighHistory::pre_exchange_newton()
 
   // NOTE: all operations until very end are with
   //   nlocal_neigh  <= current nlocal and nall_neigh
-  // b/c previous neigh list was built with nlocal_neigh & nghost_neigh
+  // because previous neigh list was built with nlocal_neigh & nghost_neigh
   // nlocal can be larger if other fixes added atoms at this pre_exchange()
 
   // clear two paged data structures
@@ -430,7 +430,7 @@ void FixNeighHistory::pre_exchange_newton()
 
   // perform reverse comm to augment
   // owned atom partner/valuepartner with ghost info
-  // use variable variant b/c size of packed data can be arbitrarily large
+  // use variable variant because size of packed data can be arbitrarily large
   //   if many touching neighbors for large particle
 
   commflag = PERPARTNER;
@@ -463,7 +463,7 @@ void FixNeighHistory::pre_exchange_no_newton()
   double *allvalues,*onevalues,*jvalues;
 
   // NOTE: all operations until very end are with nlocal_neigh <= current nlocal
-  // b/c previous neigh list was built with nlocal_neigh
+  // because previous neigh list was built with nlocal_neigh
   // nlocal can be larger if other fixes added atoms at this pre_exchange()
 
   // clear two paged data structures
@@ -708,10 +708,10 @@ void FixNeighHistory::grow_arrays(int nmax)
 void FixNeighHistory::copy_arrays(int i, int j, int /*delflag*/)
 {
   // just copy pointers for partner and valuepartner
-  // b/c can't overwrite chunk allocation inside ipage_atom,dpage_atom
+  // because can't overwrite chunk allocation inside ipage_atom,dpage_atom
   // incoming atoms in unpack_exchange just grab new chunks
   // so are orphaning chunks for migrating atoms
-  // OK, b/c will reset ipage_atom,dpage_atom on next reneighboring
+  // OK, because will reset ipage_atom,dpage_atom on next reneighboring
 
   npartner[j] = npartner[i];
   partner[j] = partner[i];
@@ -853,7 +853,7 @@ int FixNeighHistory::pack_restart(int i, double *buf)
     memcpy(&buf[m],&valuepartner[i][dnum*n],dnumbytes);
     m += dnum;
   }
-  // pack buf[0] this way b/c other fixes unpack it  
+  // pack buf[0] this way because other fixes unpack it  
   buf[0] = m;
   return m;
 }
@@ -869,7 +869,7 @@ void FixNeighHistory::unpack_restart(int nlocal, int nth)
   if (ipage_atom == NULL) allocate_pages();
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
 
   double **extra = atom->extra;
 
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
old mode 100755
new mode 100644
index 251afc4f28..374d0069fd
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -192,7 +192,7 @@ int FixPropertyAtom::setmask()
 void FixPropertyAtom::init()
 {
   // error if atom style has changed since fix was defined
-  // don't allow this b/c user could change to style that defines molecule,q
+  // don't allow this because user could change to style that defines molecule,q
 
   if (strcmp(astyle,atom->atom_style) != 0)
     error->all(FLERR,"Atom style was redefined after using fix property/atom");
@@ -579,7 +579,7 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf)
 
 int FixPropertyAtom::pack_restart(int i, double *buf)
 {
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[0] = nvalue+1;
 
   int m = 1;
@@ -603,7 +603,7 @@ void FixPropertyAtom::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp
old mode 100755
new mode 100644
index ae723d48fe..4f8a03c8bd
--- a/src/fix_spring_self.cpp
+++ b/src/fix_spring_self.cpp
@@ -264,7 +264,7 @@ int FixSpringSelf::unpack_exchange(int nlocal, double *buf)
 
 int FixSpringSelf::pack_restart(int i, double *buf)
 {
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[0] = 4;
   buf[1] = xoriginal[i][0];
   buf[2] = xoriginal[i][1];
@@ -281,7 +281,7 @@ void FixSpringSelf::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
old mode 100755
new mode 100644
index d98696b2e8..3cf3125be5
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -280,7 +280,7 @@ int FixStore::pack_restart(int i, double *buf)
     return 1;
   }
 
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[0] = nvalues+1;
   if (vecflag) buf[1] = vstore[i];
   else
@@ -300,7 +300,7 @@ void FixStore::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp
old mode 100755
new mode 100644
index 17ca72ecae..e1e2aab663
--- a/src/fix_store_state.cpp
+++ b/src/fix_store_state.cpp
@@ -611,7 +611,7 @@ int FixStoreState::unpack_exchange(int nlocal, double *buf)
 
 int FixStoreState::pack_restart(int i, double *buf)
 {
-  // pack buf[0] this way b/c other fixes unpack it
+  // pack buf[0] this way because other fixes unpack it
   buf[0] = nvalues+1;
   for (int m = 0; m < nvalues; m++) buf[m+1] = values[i][m];
   return nvalues+1;
@@ -626,7 +626,7 @@ void FixStoreState::unpack_restart(int nlocal, int nth)
   double **extra = atom->extra;
 
   // skip to Nth set of extra values
-  // unpack the Nth first values this way b/c other fixes pack them
+  // unpack the Nth first values this way because other fixes pack them
 
   int m = 0;
   for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);